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PUBCHEM-ZINC03748660

 MMsINC code: MMs03069099
Type: Neutral
Formula: C13H15NO2
SMILES:   OC(=O)c1[nH]c2c(cc(cc2)CCCC)c1
InChI:   InChI=1/C13H15NO2/c1-2-3-4-9-5-6-11-10(7-9)8-12(14-11)13(15)16/h5-8,14H,2-4H2,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.3942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.268 g/mol  logS: -3.81668  SlogP: 3.20867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495455  Sterimol/B1: 2.23661  Sterimol/B2: 3.15236  Sterimol/B3: 4.33247
  Sterimol/B4: 5.1802  Sterimol/L: 15.972 
 
 Surface and Volume Properties
  Accessible surface: 459.541  Positive charged surface: 283.547  Negative charged surface: 169.97  Volume: 218.25
  Hydrophobic surface: 306.941  Hydrophilic surface: 152.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03069100
PUBCHEM-ZINC03748660