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NCID-ZINC01640001

 MMsINC code: MMs02282126
Type: Neutral
Formula: C9H15NO2
SMILES:   O=C1C(C)(C)C(=O)N(C)C1(C)C
InChI:   InChI=1/C9H15NO2/c1-8(2)6(11)9(3,4)10(5)7(8)12/h1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.224 g/mol  logS: -1.07719  SlogP: 0.8323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.380676  Sterimol/B1: 2.37143  Sterimol/B2: 4.10036  Sterimol/B3: 4.20461
  Sterimol/B4: 4.88013  Sterimol/L: 8.66032 
 
 Surface and Volume Properties
  Accessible surface: 356.218  Positive charged surface: 234.443  Negative charged surface: 121.775  Volume: 175.5
  Hydrophobic surface: 229.901  Hydrophilic surface: 126.317
 
 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.