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NCID-ZINC04217194

 MMsINC code: MMs02383275
Type: Neutral
Formula: C17H20O3
SMILES:   O1CC2C3C(CCC2(C)C1=O)c1c(cc(O)cc1)CC3
InChI:   InChI=1/C17H20O3/c1-17-7-6-13-12-5-3-11(18)8-10(12)2-4-14(13)15(17)9-20-16(17)19/h3,5,8,13-15,18H,2,4,6-7,9H2,1H3/t13-,14-,15+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.344 g/mol  logS: -3.79226  SlogP: 3.01127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10763  Sterimol/B1: 1.97652  Sterimol/B2: 3.62647  Sterimol/B3: 4.80445
  Sterimol/B4: 5.00885  Sterimol/L: 14.1802 
 
 Surface and Volume Properties
  Accessible surface: 463.644  Positive charged surface: 305.535  Negative charged surface: 158.108  Volume: 259.625
  Hydrophobic surface: 335.189  Hydrophilic surface: 128.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.