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NCID-ZINC05104584

 MMsINC code: MMs02440921
Type: Neutral
Formula: C20H30O3
SMILES:   OC1CC2C(C=C1C(C)C)=CCC1C(CCCC12C)(C(O)=O)C
InChI:   InChI=1/C20H30O3/c1-12(2)14-10-13-6-7-17-19(3,15(13)11-16(14)21)8-5-9-20(17,4)18(22)23/h6,10,12,15-17,21H,5,7-9,11H2,1-4H3,(H,22,23)/t15-,16+,17+,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.457 g/mol  logS: -4.22439  SlogP: 4.177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117117  Sterimol/B1: 2.42389  Sterimol/B2: 4.16083  Sterimol/B3: 4.67364
  Sterimol/B4: 5.25975  Sterimol/L: 14.4387 
 
 Surface and Volume Properties
  Accessible surface: 524.152  Positive charged surface: 362.879  Negative charged surface: 161.272  Volume: 321.875
  Hydrophobic surface: 345.751  Hydrophilic surface: 178.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02440922
NCID-ZINC05104584