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NCID-ZINC01565906

MMsINC code: MMs02227348

Type: Neutral
Formula: C10H11NO4
SMILES:   Oc1ccc(cc1)C(=O)CC(N)C(O)=O
InChI:   InChI=1/C10H11NO4/c11-8(10(14)15)5-9(13)6-1-3-7(12)4-2-6/h1-4,8,12H,5,11H2,(H,14,15)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=51.4572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.201 g/mol  logS: -0.89696  SlogP: 0.3769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488983  Sterimol/B1: 2.49753  Sterimol/B2: 2.6449  Sterimol/B3: 3.32996
  Sterimol/B4: 5.10812  Sterimol/L: 13.0586 
 
 Surface and Volume Properties
  Accessible surface: 409.319  Positive charged surface: 245.308  Negative charged surface: 164.011  Volume: 189.25
  Hydrophobic surface: 186.938  Hydrophilic surface: 222.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.