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NCID-ZINC01734095

 MMsINC code: MMs02356537
Type: Neutral
Formula: C10H17NO3
SMILES:   O=C1NC(CCCCC1)C(OCC)=O
InChI:   InChI=1/C10H17NO3/c1-2-14-10(13)8-6-4-3-5-7-9(12)11-8/h8H,2-7H2,1H3,(H,11,12)/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.25 g/mol  logS: -1.64978  SlogP: 0.9984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884905  Sterimol/B1: 2.91155  Sterimol/B2: 3.11583  Sterimol/B3: 3.46968
  Sterimol/B4: 5.11899  Sterimol/L: 13.0164 
 
 Surface and Volume Properties
  Accessible surface: 409.901  Positive charged surface: 283.938  Negative charged surface: 125.963  Volume: 197
  Hydrophobic surface: 294.495  Hydrophilic surface: 115.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.