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NCID-ZINC04896203

 MMsINC code: MMs02413318
Type: Neutral
Formula: C20H32O2
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC3)CC=CC1O)C)C
InChI:   InChI=1/C20H32O2/c1-18-11-9-16-14(15(18)10-12-19(18,2)22)8-7-13-5-4-6-17(21)20(13,16)3/h4,6,13-17,21-22H,5,7-12H2,1-3H3/t13-,14+,15+,16+,17+,18+,19+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.474 g/mol  logS: -4.13516  SlogP: 3.917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151339  Sterimol/B1: 2.07336  Sterimol/B2: 3.86241  Sterimol/B3: 4.67996
  Sterimol/B4: 5.3351  Sterimol/L: 14.1354 
 
 Surface and Volume Properties
  Accessible surface: 502.143  Positive charged surface: 378.447  Negative charged surface: 123.696  Volume: 317.625
  Hydrophobic surface: 364.078  Hydrophilic surface: 138.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.