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NCID-ZINC04921403

 MMsINC code: MMs02416417
Type: Neutral
Formula: C20H32O2
SMILES:   OC1(CCC2C3C(CCC12C)C1(CCC=CC1(O)CC3)C)C
InChI:   InChI=1/C20H32O2/c1-17-11-7-16-14(15(17)8-12-19(17,3)21)6-13-20(22)10-5-4-9-18(16,20)2/h5,10,14-16,21-22H,4,6-9,11-13H2,1-3H3/t14-,15+,16-,17+,18+,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.474 g/mol  logS: -3.6337  SlogP: 4.0611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156018  Sterimol/B1: 2.08282  Sterimol/B2: 3.42463  Sterimol/B3: 5.17295
  Sterimol/B4: 5.62674  Sterimol/L: 14.0976 
 
 Surface and Volume Properties
  Accessible surface: 496.782  Positive charged surface: 371.992  Negative charged surface: 124.79  Volume: 316.375
  Hydrophobic surface: 370.486  Hydrophilic surface: 126.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.