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NCID-ZINC01751855

 MMsINC code: MMs02362398
Type: Neutral
Formula: C10H15NO3
SMILES:   O=C1C(CC)(CC)C(=O)N(CC)C1=O
InChI:   InChI=1/C10H15NO3/c1-4-10(5-2)7(12)8(13)11(6-3)9(10)14/h4-6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.5875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.234 g/mol  logS: -2.16773  SlogP: 0.7506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251161  Sterimol/B1: 2.09252  Sterimol/B2: 3.55845  Sterimol/B3: 4.2997
  Sterimol/B4: 7.16671  Sterimol/L: 10.4904 
 
 Surface and Volume Properties
  Accessible surface: 380.079  Positive charged surface: 225.562  Negative charged surface: 154.517  Volume: 191.375
  Hydrophobic surface: 231.676  Hydrophilic surface: 148.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.