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ENAMINE-ZINC03888862

 MMsINC code: MMs01529901
Type: Neutral
Formula: C10H13NO4
SMILES:   O(CC)c1cc(C(O)=O)c(N)cc1OC
InChI:   InChI=1/C10H13NO4/c1-3-15-9-4-6(10(12)13)7(11)5-8(9)14-2/h4-5H,3,11H2,1-2H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.217 g/mol  logS: -1.50313  SlogP: 1.3743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258035  Sterimol/B1: 2.38019  Sterimol/B2: 2.38545  Sterimol/B3: 5.94133
  Sterimol/B4: 6.08638  Sterimol/L: 11.8926 
 
 Surface and Volume Properties
  Accessible surface: 422.658  Positive charged surface: 315.397  Negative charged surface: 107.261  Volume: 197.125
  Hydrophobic surface: 247.793  Hydrophilic surface: 174.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01529902
ENAMINE-ZINC03888862