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NCID-ZINC04900309

 MMsINC code: MMs02414850
Type: Neutral
Formula: C21H32O3
SMILES:   OC1CC2=CCC3C4CCC(C(=O)C)C4(CCC3C2(CC1)CO)C
InChI:   InChI=1/C21H32O3/c1-13(23)17-5-6-18-16-4-3-14-11-15(24)7-10-21(14,12-22)19(16)8-9-20(17,18)2/h3,15-19,22,24H,4-12H2,1-2H3/t15-,16+,17+,18+,19+,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.484 g/mol  logS: -3.69816  SlogP: 3.4877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205038  Sterimol/B1: 1.969  Sterimol/B2: 3.07929  Sterimol/B3: 5.60376
  Sterimol/B4: 6.95627  Sterimol/L: 13.3848 
 
 Surface and Volume Properties
  Accessible surface: 526.852  Positive charged surface: 388.485  Negative charged surface: 138.367  Volume: 335.875
  Hydrophobic surface: 395.872  Hydrophilic surface: 130.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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: no related molecules available.