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PUBCHEM-ZINC02509468

 MMsINC code: MMs02890842
Type: Ionized
Formula: C11H12NO3-
SMILES:   O=C(NCC(=O)[O-])c1cc(ccc1C)C
InChI:   InChI=1/C11H13NO3/c1-7-3-4-8(2)9(5-7)11(15)12-6-10(13)14/h3-5H,6H2,1-2H3,(H,12,15)(H,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.221 g/mol  logS: -2.73514  SlogP: -0.21686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574822  Sterimol/B1: 2.06855  Sterimol/B2: 2.93195  Sterimol/B3: 3.21263
  Sterimol/B4: 7.60822  Sterimol/L: 12.7745 
 
 Surface and Volume Properties
  Accessible surface: 429.324  Positive charged surface: 239.155  Negative charged surface: 190.169  Volume: 198.125
  Hydrophobic surface: 299.713  Hydrophilic surface: 129.611
 
 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:


MMs02890841
PUBCHEM-ZINC02509468