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ACROSORGANICS-ZINC02559035

 MMsINC code: MMs00014277
Type: Neutral
Formula: C10H11NO4
SMILES:   OC(=O)c1ccc(cc1)C(N)(C(O)=O)C
InChI:   InChI=1/C10H11NO4/c1-10(11,9(14)15)7-4-2-6(3-5-7)8(12)13/h2-5H,11H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.201 g/mol  logS: -1.34225  SlogP: 0.9548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12516  Sterimol/B1: 2.30623  Sterimol/B2: 2.48587  Sterimol/B3: 4.7147
  Sterimol/B4: 5.1195  Sterimol/L: 12.3339 
 
 Surface and Volume Properties
  Accessible surface: 390.929  Positive charged surface: 223.639  Negative charged surface: 167.29  Volume: 189.125
  Hydrophobic surface: 152.171  Hydrophilic surface: 238.758
 
 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


MMs00014278
ACROSORGANICS-ZINC02559035