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CHEMSTAR-ZINC00236914

 MMsINC code: MMs01073928
Type: Ionized
Formula: C11H12NO3-
SMILES:   O=C(Nc1cc(ccc1)C)CCC(=O)[O-]
InChI:   InChI=1/C11H13NO3/c1-8-3-2-4-9(7-8)12-10(13)5-6-11(14)15/h2-4,7H,5-6H2,1H3,(H,12,13)(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.0665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.221 g/mol  logS: -2.08102  SlogP: 0.46362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142283  Sterimol/B1: 2.38216  Sterimol/B2: 2.3864  Sterimol/B3: 2.52017
  Sterimol/B4: 5.89772  Sterimol/L: 15.0379 
 
 Surface and Volume Properties
  Accessible surface: 428.837  Positive charged surface: 240.851  Negative charged surface: 187.986  Volume: 199.375
  Hydrophobic surface: 287.567  Hydrophilic surface: 141.27
 
 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:


MMs01073927
CHEMSTAR-ZINC00236914