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PUBCHEM-ZINC05761374

 MMsINC code: MMs03374641
Type: Neutral
Formula: C27H44O3
SMILES:   OC1CC2CCC3=C4C(CCC3C2(CC1)C)(C)C(CC4=O)C(CCC(O)C(C)C)C
InChI:   InChI=1/C27H44O3/c1-16(2)23(29)9-6-17(3)22-15-24(30)25-20-8-7-18-14-19(28)10-12-26(18,4)21(20)11-13-27(22,25)5/h16-19,21-23,28-29H,6-15H2,1-5H3/t17-,18+,19+,21+,22-,23+,26+,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.646 g/mol  logS: -6.42945  SlogP: 5.6826  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0653931  Sterimol/B1: 2.1847  Sterimol/B2: 4.29561  Sterimol/B3: 4.54374
  Sterimol/B4: 6.18076  Sterimol/L: 20.9673 
 
 Surface and Volume Properties
  Accessible surface: 678.556  Positive charged surface: 491.439  Negative charged surface: 187.117  Volume: 436.625
  Hydrophobic surface: 487.932  Hydrophilic surface: 190.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.