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AURORAFEINCHEMIE-ZINC04072079

 MMsINC code: MMs00465751
Type: Neutral
Formula: C11H13NO4
SMILES:   OC(CC(O)=O)CNC(=O)c1ccccc1
InChI:   InChI=1/C11H13NO4/c13-9(6-10(14)15)7-12-11(16)8-4-2-1-3-5-8/h1-5,9,13H,6-7H2,(H,12,16)(H,14,15)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.228 g/mol  logS: -1.20623  SlogP: 0.252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239939  Sterimol/B1: 2.40379  Sterimol/B2: 3.28228  Sterimol/B3: 3.34205
  Sterimol/B4: 4.80589  Sterimol/L: 15.4975 
 
 Surface and Volume Properties
  Accessible surface: 445.024  Positive charged surface: 258.787  Negative charged surface: 186.237  Volume: 206.125
  Hydrophobic surface: 270.499  Hydrophilic surface: 174.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00465752
AURORAFEINCHEMIE-ZINC04072079