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PUBCHEM-ZINC03652537

 MMsINC code: MMs03034523
Type: Neutral
Formula: C11H13NO4
SMILES:   O(C)c1ccc(cc1)C(NC(=O)C)C(O)=O
InChI:   InChI=1/C11H13NO4/c1-7(13)12-10(11(14)15)8-3-5-9(16-2)6-4-8/h3-6,10H,1-2H3,(H,12,13)(H,14,15)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.228 g/mol  logS: -1.58459  SlogP: 1.0525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10869  Sterimol/B1: 2.23978  Sterimol/B2: 3.08197  Sterimol/B3: 3.98806
  Sterimol/B4: 6.57356  Sterimol/L: 13.8641 
 
 Surface and Volume Properties
  Accessible surface: 437.109  Positive charged surface: 277.439  Negative charged surface: 159.67  Volume: 209
  Hydrophobic surface: 303.361  Hydrophilic surface: 133.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03034524
PUBCHEM-ZINC03652537