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CHEMBRIDGE-ZINC04425831

 MMsINC code: MMs00769392
Type: Neutral
Formula: C14H15NO5
SMILES:   O=C1N(CC(C1)C(O)=O)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C14H15NO5/c1-2-20-14(19)9-3-5-11(6-4-9)15-8-10(13(17)18)7-12(15)16/h3-6,10H,2,7-8H2,1H3,(H,17,18)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.276 g/mol  logS: -1.973  SlogP: 1.3008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162435  Sterimol/B1: 2.73741  Sterimol/B2: 3.15876  Sterimol/B3: 3.32154
  Sterimol/B4: 5.10635  Sterimol/L: 18.0354 
 
 Surface and Volume Properties
  Accessible surface: 504.774  Positive charged surface: 314.659  Negative charged surface: 190.115  Volume: 253.25
  Hydrophobic surface: 315.889  Hydrophilic surface: 188.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00769393
CHEMBRIDGE-ZINC04425831