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PUBCHEM-ZINC02004021

 MMsINC code: MMs02845114
Type: Neutral
Formula: C7H13NO2
SMILES:   O=C(N(C(C)C)C(=O)C)C
InChI:   InChI=1/C7H13NO2/c1-5(2)8(6(3)9)7(4)10/h5H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.186 g/mol  logS: -0.71357  SlogP: 0.7898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.29039  Sterimol/B1: 2.30521  Sterimol/B2: 2.50484  Sterimol/B3: 4.90255
  Sterimol/B4: 5.67957  Sterimol/L: 9.02823 
 
 Surface and Volume Properties
  Accessible surface: 323.058  Positive charged surface: 191.402  Negative charged surface: 131.656  Volume: 145.25
  Hydrophobic surface: 210.022  Hydrophilic surface: 113.036
 
 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.