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IBS-ZINC03881347

 MMsINC code: MMs01871222
Type: Neutral
Formula: C20H32O2
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C)C
InChI:   InChI=1/C20H32O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h4,14-17,21-22H,5-12H2,1-3H3/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)=122.721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.474 g/mol  logS: -3.94394  SlogP: 4.0611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187589  Sterimol/B1: 2.93036  Sterimol/B2: 3.10319  Sterimol/B3: 4.78273
  Sterimol/B4: 5.5869  Sterimol/L: 14.2077 
 
 Surface and Volume Properties
  Accessible surface: 500.068  Positive charged surface: 369.595  Negative charged surface: 130.473  Volume: 320.25
  Hydrophobic surface: 367.048  Hydrophilic surface: 133.02
 
 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.