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NCID-ZINC05822398

 MMsINC code: MMs02502343
Type: Neutral
Formula: C30H42O4
SMILES:   O=C1CCC2(C(CC(C3=C2C(=O)CC2(C3CCC2C(CCC(C(C(O)=O)C)=C)C)C)=C
)C1C)C
InChI:   InChI=1/C30H42O4/c1-16(19(4)28(33)34)8-9-17(2)21-10-11-22-26-18(3)14-23-20(5)24(31)12-13-29(23,6)27(26)25(32)15-30(21,22)7/h17,19-23H,1,3,8-15H2,2,4-7H3,(H,33,34)/t17-,19+,20-,21+,22+,23-,29+,30-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=280.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.662 g/mol  logS: -7.5071  SlogP: 6.5629  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0806179  Sterimol/B1: 3.37627  Sterimol/B2: 3.82563  Sterimol/B3: 5.78033
  Sterimol/B4: 6.18483  Sterimol/L: 19.6482 
 
 Surface and Volume Properties
  Accessible surface: 718.089  Positive charged surface: 443.354  Negative charged surface: 274.736  Volume: 469.25
  Hydrophobic surface: 436.473  Hydrophilic surface: 281.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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


MMs02502344
NCID-ZINC05822398