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ENAMINE-ZINC03160986

 MMsINC code: MMs01291679
Type: Ionized
Formula: C11H12NO4-
SMILES:   O(C)c1ccccc1C(=O)NCCC(=O)[O-]
InChI:   InChI=1/C11H13NO4/c1-16-9-5-3-2-4-8(9)11(15)12-7-6-10(13)14/h2-5H,6-7H2,1H3,(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)=33.0926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.22 g/mol  logS: -1.7196  SlogP: -0.435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358302  Sterimol/B1: 2.55961  Sterimol/B2: 2.93455  Sterimol/B3: 3.1067
  Sterimol/B4: 7.41628  Sterimol/L: 13.5427 
 
 Surface and Volume Properties
  Accessible surface: 446.608  Positive charged surface: 274.429  Negative charged surface: 172.179  Volume: 208.5
  Hydrophobic surface: 298.423  Hydrophilic surface: 148.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01291678
ENAMINE-ZINC03160986