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NCID-ZINC04742867

 MMsINC code: MMs02399255
Type: Neutral
Formula: C21H32O
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC3)CC=CC1)C)C=C
InChI:   InChI=1/C21H32O/c1-4-21(22)14-11-18-16-9-8-15-7-5-6-12-19(15,2)17(16)10-13-20(18,21)3/h4-6,15-18,22H,1,7-14H2,2-3H3/t15-,16-,17+,18+,19+,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.486 g/mol  logS: -5.95589  SlogP: 5.1123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134709  Sterimol/B1: 2.05115  Sterimol/B2: 4.04924  Sterimol/B3: 4.59612
  Sterimol/B4: 5.3818  Sterimol/L: 14.6198 
 
 Surface and Volume Properties
  Accessible surface: 510.432  Positive charged surface: 370.866  Negative charged surface: 139.566  Volume: 324.875
  Hydrophobic surface: 394.529  Hydrophilic surface: 115.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.