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PUBCHEM-ZINC02019425

 MMsINC code: MMs02855058
Type: Neutral
Formula: C8H13NO2
SMILES:   O=C1N(C)C(=O)CC1(CC)C
InChI:   InChI=1/C8H13NO2/c1-4-8(2)5-6(10)9(3)7(8)11/h4-5H2,1-3H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.18644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.197 g/mol  logS: -0.87587  SlogP: 0.7914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247555  Sterimol/B1: 2.30392  Sterimol/B2: 2.96659  Sterimol/B3: 3.95658
  Sterimol/B4: 5.17335  Sterimol/L: 9.84697 
 
 Surface and Volume Properties
  Accessible surface: 337.387  Positive charged surface: 236.568  Negative charged surface: 100.818  Volume: 156.375
  Hydrophobic surface: 234.291  Hydrophilic surface: 103.096
 
 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.