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NCID-ZINC00122340

 MMsINC code: MMs02213479
Type: Neutral
Formula: C7H12N2O2
SMILES:   O=CN1CCN(CC1C)C=O
InChI:   InChI=1/C7H12N2O2/c1-7-4-8(5-10)2-3-9(7)6-11/h5-7H,2-4H2,1H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.185 g/mol  logS: 0.00769  SlogP: -0.6947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141472  Sterimol/B1: 2.5618  Sterimol/B2: 2.92027  Sterimol/B3: 3.03637
  Sterimol/B4: 5.62353  Sterimol/L: 9.84415 
 
 Surface and Volume Properties
  Accessible surface: 330.279  Positive charged surface: 251.037  Negative charged surface: 79.2417  Volume: 151.25
  Hydrophobic surface: 195.645  Hydrophilic surface: 134.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.