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ASINEX-ZINC02568854

 MMsINC code: MMs00275051
Type: Neutral
Formula: C9H11NO4
SMILES:   o1cccc1C(=O)NCC(OCC)=O
InChI:   InChI=1/C9H11NO4/c1-2-13-8(11)6-10-9(12)7-4-3-5-14-7/h3-5H,2,6H2,1H3,(H,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.0649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.19 g/mol  logS: -2.01796  SlogP: 0.5725  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0127139  Sterimol/B1: 2.37522  Sterimol/B2: 2.37608  Sterimol/B3: 3.83634
  Sterimol/B4: 3.95562  Sterimol/L: 15.527 
 
 Surface and Volume Properties
  Accessible surface: 419.291  Positive charged surface: 256.295  Negative charged surface: 162.997  Volume: 180.75
  Hydrophobic surface: 288.671  Hydrophilic surface: 130.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.