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PUBCHEM-ZINC03748660

 MMsINC code: MMs03069100
Type: Ionized
Formula: C13H14NO2-
SMILES:   O=C([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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.8316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.26 g/mol  logS: -4.07713  SlogP: 1.87397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536387  Sterimol/B1: 2.24606  Sterimol/B2: 3.36344  Sterimol/B3: 4.27936
  Sterimol/B4: 5.04249  Sterimol/L: 15.5304 
 
 Surface and Volume Properties
  Accessible surface: 451.275  Positive charged surface: 260.177  Negative charged surface: 185.644  Volume: 216.5
  Hydrophobic surface: 309.622  Hydrophilic surface: 141.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs03069099
PUBCHEM-ZINC03748660