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PUBCHEM-ZINC06092920

 MMsINC code: MMs03539103
Type: Neutral
Formula: C11H13NO4
SMILES:   OC(=O)Cc1ccc(cc1)CC(N)C(O)=O
InChI:   InChI=1/C11H13NO4/c12-9(11(15)16)5-7-1-3-8(4-2-7)6-10(13)14/h1-4,9H,5-6,12H2,(H,13,14)(H,15,16)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.228 g/mol  logS: -1.13798  SlogP: 0.26804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588231  Sterimol/B1: 2.51004  Sterimol/B2: 2.77532  Sterimol/B3: 3.50183
  Sterimol/B4: 4.75996  Sterimol/L: 14.6743 
 
 Surface and Volume Properties
  Accessible surface: 429.424  Positive charged surface: 263.976  Negative charged surface: 165.448  Volume: 205.75
  Hydrophobic surface: 197.781  Hydrophilic surface: 231.643
 
 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


MMs03539104
PUBCHEM-ZINC06092920