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NCID-ZINC05885886

 MMsINC code: MMs02509857
Type: Neutral
Formula: C30H44O4
SMILES:   O=C1CCC2(C3C(CCC2C1(C)C)(C)C1(C(C2C(C)C(CCC2(CC1)C(O)=O)C)=C
C3=O)C)C
InChI:   InChI=1/C30H44O4/c1-17-8-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)16-20(31)24-27(5)11-10-22(32)26(3,4)21(27)9-12-29(24,28)7/h16-18,21,23-24H,8-15H2,1-7H3,(H,33,34)/t17-,18+,21+,23+,24-,27+,28-,29-,30+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=237.956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.678 g/mol  logS: -7.39172  SlogP: 6.4767  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.136507  Sterimol/B1: 2.6585  Sterimol/B2: 3.09468  Sterimol/B3: 5.49392
  Sterimol/B4: 7.5661  Sterimol/L: 16.6349 
 
 Surface and Volume Properties
  Accessible surface: 642.063  Positive charged surface: 423.627  Negative charged surface: 218.436  Volume: 468.375
  Hydrophobic surface: 424.555  Hydrophilic surface: 217.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02509858
NCID-ZINC05885886