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CHEMDIV-ZINC00260708

 MMsINC code: MMs00847364
Type: Ionized
Formula: C12H14NO3-
SMILES:   O=C(Nc1ccc(cc1)C)CCCC(=O)[O-]
InChI:   InChI=1/C12H15NO3/c1-9-5-7-10(8-6-9)13-11(14)3-2-4-12(15)16/h5-8H,2-4H2,1H3,(H,13,14)(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.248 g/mol  logS: -2.28279  SlogP: 0.85372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128575  Sterimol/B1: 2.37677  Sterimol/B2: 2.52178  Sterimol/B3: 3.34514
  Sterimol/B4: 4.26557  Sterimol/L: 16.7238 
 
 Surface and Volume Properties
  Accessible surface: 460.508  Positive charged surface: 268.715  Negative charged surface: 191.793  Volume: 216.75
  Hydrophobic surface: 319.438  Hydrophilic surface: 141.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00847363
CHEMDIV-ZINC00260708