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ENAMINE-ZINC03160986

 MMsINC code: MMs01291678
Type: Neutral
Formula: C11H13NO4
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.228 g/mol  logS: -1.45915  SlogP: 0.8997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134001  Sterimol/B1: 2.37539  Sterimol/B2: 2.37836  Sterimol/B3: 2.57003
  Sterimol/B4: 7.29556  Sterimol/L: 14.2956 
 
 Surface and Volume Properties
  Accessible surface: 446.064  Positive charged surface: 302.136  Negative charged surface: 143.928  Volume: 207.5
  Hydrophobic surface: 304.825  Hydrophilic surface: 141.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01291679
ENAMINE-ZINC03160986