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NCID-ZINC04202287

 MMsINC code: MMs02383004
Type: Neutral
Formula: C10H11NO4
SMILES:   OC(=O)c1ccc(cc1)CC(N)C(O)=O
InChI:   InChI=1/C10H11NO4/c11-8(10(14)15)5-6-1-3-7(4-2-6)9(12)13/h1-4,8H,5,11H2,(H,12,13)(H,14,15)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.201 g/mol  logS: -1.07651  SlogP: 0.33917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558477  Sterimol/B1: 2.40903  Sterimol/B2: 2.89633  Sterimol/B3: 3.25919
  Sterimol/B4: 4.85151  Sterimol/L: 13.6954 
 
 Surface and Volume Properties
  Accessible surface: 405.267  Positive charged surface: 239.427  Negative charged surface: 165.84  Volume: 189.125
  Hydrophobic surface: 168.724  Hydrophilic surface: 236.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02383005
NCID-ZINC04202287