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NCID-ZINC01640893

 MMsINC code: MMs02282925
Type: Neutral
Formula: C12H18O2
SMILES:   O(C)c1ccc(cc1)COCCCC
InChI:   InChI=1/C12H18O2/c1-3-4-9-14-10-11-5-7-12(13-2)8-6-11/h5-8H,3-4,9-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.274 g/mol  logS: -2.59566  SlogP: 3.2783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599158  Sterimol/B1: 2.52171  Sterimol/B2: 2.57011  Sterimol/B3: 4.26674
  Sterimol/B4: 4.80086  Sterimol/L: 16.4876 
 
 Surface and Volume Properties
  Accessible surface: 467.308  Positive charged surface: 349.748  Negative charged surface: 117.561  Volume: 215.125
  Hydrophobic surface: 423.901  Hydrophilic surface: 43.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.