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ENAMINE-ZINC03888837

 MMsINC code: MMs01529872
Type: Neutral
Formula: C10H11NO4
SMILES:   O1CCCOc2cc(N)c(cc12)C(O)=O
InChI:   InChI=1/C10H11NO4/c11-7-5-9-8(4-6(7)10(12)13)14-2-1-3-15-9/h4-5H,1-3,11H2,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.201 g/mol  logS: -1.52653  SlogP: 1.1283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379792  Sterimol/B1: 2.32079  Sterimol/B2: 2.87662  Sterimol/B3: 3.04406
  Sterimol/B4: 5.33175  Sterimol/L: 11.6834 
 
 Surface and Volume Properties
  Accessible surface: 385.643  Positive charged surface: 281.87  Negative charged surface: 103.773  Volume: 183.5
  Hydrophobic surface: 229.069  Hydrophilic surface: 156.574
 
 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


MMs01529873
ENAMINE-ZINC03888837