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NCID-ZINC04538942

 MMsINC code: MMs02390898
Type: Neutral
Formula: C22H32O3
SMILES:   OC1C2C(C3CC\C(=C/CO)\C3(C1)C)CC(C1=CC(=O)CCC12C)C
InChI:   InChI=1/C22H32O3/c1-13-10-16-17-5-4-14(7-9-23)22(17,3)12-19(25)20(16)21(2)8-6-15(24)11-18(13)21/h7,11,13,16-17,19-20,23,25H,4-6,8-10,12H2,1-3H3/b14-7-/t13-,16-,17-,19-,20+,21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.495 g/mol  logS: -4.45069  SlogP: 3.6538  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.119553  Sterimol/B1: 2.50179  Sterimol/B2: 3.16018  Sterimol/B3: 3.85252
  Sterimol/B4: 7.51863  Sterimol/L: 15.0491 
 
 Surface and Volume Properties
  Accessible surface: 545.458  Positive charged surface: 386.39  Negative charged surface: 159.068  Volume: 347.25
  Hydrophobic surface: 360.13  Hydrophilic surface: 185.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.