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CHEMSTAR-ZINC04553343

 MMsINC code: MMs01117245
Type: Neutral
Formula: C13H18N2O3
SMILES:   o1cccc1C(=O)NNC(=O)CC1CCCCC1
InChI:   InChI=1/C13H18N2O3/c16-12(9-10-5-2-1-3-6-10)14-15-13(17)11-7-4-8-18-11/h4,7-8,10H,1-3,5-6,9H2,(H,14,16)(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.298 g/mol  logS: -4.25026  SlogP: 2.011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278231  Sterimol/B1: 3.10978  Sterimol/B2: 3.17552  Sterimol/B3: 3.51237
  Sterimol/B4: 4.28089  Sterimol/L: 16.8932 
 
 Surface and Volume Properties
  Accessible surface: 499.411  Positive charged surface: 322.314  Negative charged surface: 177.097  Volume: 243.625
  Hydrophobic surface: 389.579  Hydrophilic surface: 109.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.