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NCID-ZINC05081015

 MMsINC code: MMs02437473
Type: Neutral
Formula: C30H46O4
SMILES:   OC1CC2(C(C3C=CC4C(CCC5C(C)(C)C(=O)CCC45C)(C)C3(CC2)C)CC1(C)C
)C(O)=O
InChI:   InChI=1/C30H46O4/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19,24(33)34)17-23(25)32/h8-9,18-21,23,32H,10-17H2,1-7H3,(H,33,34)/t18-,19+,20+,21-,23+,27-,28-,29+,30+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=246.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.694 g/mol  logS: -6.7292  SlogP: 6.2685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187329  Sterimol/B1: 2.68763  Sterimol/B2: 3.05467  Sterimol/B3: 5.50195
  Sterimol/B4: 7.44018  Sterimol/L: 14.9463 
 
 Surface and Volume Properties
  Accessible surface: 640.656  Positive charged surface: 443.983  Negative charged surface: 196.673  Volume: 469.875
  Hydrophobic surface: 413.898  Hydrophilic surface: 226.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02437474
NCID-ZINC05081015