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PUBCHEM-ZINC02504651

 MMsINC code: MMs02890098
Type: Neutral
Formula: C10H13NO4
SMILES:   Oc1ccc(cc1)CC(N)(C(O)=O)CO
InChI:   InChI=1/C10H13NO4/c11-10(6-12,9(14)15)5-7-1-3-8(13)4-2-7/h1-4,12-13H,5-6,11H2,(H,14,15)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.217 g/mol  logS: -0.54262  SlogP: -0.29093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114336  Sterimol/B1: 2.43976  Sterimol/B2: 2.9397  Sterimol/B3: 3.49243
  Sterimol/B4: 5.74522  Sterimol/L: 12.7936 
 
 Surface and Volume Properties
  Accessible surface: 396.653  Positive charged surface: 260.02  Negative charged surface: 136.633  Volume: 192.625
  Hydrophobic surface: 183.696  Hydrophilic surface: 212.957
 
 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


MMs02890099
PUBCHEM-ZINC02504651