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NCID-ZINC04104852

 MMsINC code: MMs02382871
Type: Neutral
Formula: C21H32O
SMILES:   O=C(C)C1CCC2C3C(CCC12C)C1(C(CC3)CC=CC1)C
InChI:   InChI=1/C21H32O/c1-14(22)17-9-10-18-16-8-7-15-6-4-5-12-20(15,2)19(16)11-13-21(17,18)3/h4-5,15-19H,6-13H2,1-3H3/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)=109.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.486 g/mol  logS: -7.01119  SlogP: 5.4004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115045  Sterimol/B1: 2.41594  Sterimol/B2: 3.25999  Sterimol/B3: 3.62481
  Sterimol/B4: 6.41896  Sterimol/L: 14.7184 
 
 Surface and Volume Properties
  Accessible surface: 510.625  Positive charged surface: 365.505  Negative charged surface: 145.121  Volume: 323.75
  Hydrophobic surface: 430.443  Hydrophilic surface: 80.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.