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IBS-ZINC04074104

 MMsINC code: MMs01878566
Type: Neutral
Formula: C23H30O3
SMILES:   O1CC(=CC1=O)C1=CC=C2C3C(CCC12C)C1(C(CC(O)CC1)CC3)C
InChI:   InChI=1/C23H30O3/c1-22-9-7-16(24)12-15(22)3-4-17-19-6-5-18(14-11-21(25)26-13-14)23(19,2)10-8-20(17)22/h5-6,11,15-17,20,24H,3-4,7-10,12-13H2,1-2H3/t15-,16-,17-,20-,22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.49 g/mol  logS: -6.77898  SlogP: 4.3296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871429  Sterimol/B1: 2.32541  Sterimol/B2: 4.26525  Sterimol/B3: 4.95215
  Sterimol/B4: 5.28934  Sterimol/L: 16.7779 
 
 Surface and Volume Properties
  Accessible surface: 564.367  Positive charged surface: 381.668  Negative charged surface: 182.699  Volume: 355.625
  Hydrophobic surface: 394.517  Hydrophilic surface: 169.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.