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NCID-ZINC01670503

 MMsINC code: MMs02306526
Type: Neutral
Formula: C7H11NO2
SMILES:   O=C1N(C(C)C)C(=O)CC1
InChI:   InChI=1/C7H11NO2/c1-5(2)8-6(9)3-4-7(8)10/h5H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.4887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.17 g/mol  logS: -0.61153  SlogP: 0.5438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259207  Sterimol/B1: 2.37073  Sterimol/B2: 3.68523  Sterimol/B3: 4.22751
  Sterimol/B4: 4.87831  Sterimol/L: 8.96914 
 
 Surface and Volume Properties
  Accessible surface: 320.76  Positive charged surface: 205.113  Negative charged surface: 115.647  Volume: 140.625
  Hydrophobic surface: 208.679  Hydrophilic surface: 112.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.