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NCID-ZINC01646580

 MMsINC code: MMs02287212
Type: Neutral
Formula: C13H18O2
SMILES:   OC(=O)c1c(cc(cc1CC)CC)CC
InChI:   InChI=1/C13H18O2/c1-4-9-7-10(5-2)12(13(14)15)11(6-3)8-9/h7-8H,4-6H2,1-3H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.285 g/mol  logS: -4.3217  SlogP: 3.07191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144684  Sterimol/B1: 2.27035  Sterimol/B2: 3.79311  Sterimol/B3: 5.20027
  Sterimol/B4: 5.88179  Sterimol/L: 11.7046 
 
 Surface and Volume Properties
  Accessible surface: 431.845  Positive charged surface: 282.808  Negative charged surface: 149.037  Volume: 223.25
  Hydrophobic surface: 299.896  Hydrophilic surface: 131.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02287213
NCID-ZINC01646580