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NCID-ZINC01561731

 MMsINC code: MMs02223844
Type: Neutral
Formula: C10H13NO3
SMILES:   O(C(=O)CCC(=O)c1[nH]ccc1)CC
InChI:   InChI=1/C10H13NO3/c1-2-14-10(13)6-5-9(12)8-4-3-7-11-8/h3-4,7,11H,2,5-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.218 g/mol  logS: -0.78515  SlogP: 1.5407  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0159011  Sterimol/B1: 2.3763  Sterimol/B2: 2.37649  Sterimol/B3: 3.59904
  Sterimol/B4: 3.76952  Sterimol/L: 15.7289 
 
 Surface and Volume Properties
  Accessible surface: 430.031  Positive charged surface: 269.654  Negative charged surface: 160.377  Volume: 191.25
  Hydrophobic surface: 280.689  Hydrophilic surface: 149.342
 
 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.