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NCID-ZINC01764161

 MMsINC code: MMs02368850
Type: Neutral
Formula: C7H15NO
SMILES:   O=C(C(N)CC(C)C)C
InChI:   InChI=1/C7H15NO/c1-5(2)4-7(8)6(3)9/h5,7H,4,8H2,1-3H3/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.4456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.203 g/mol  logS: -1.18003  SlogP: 0.9488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241021  Sterimol/B1: 2.34814  Sterimol/B2: 3.03948  Sterimol/B3: 4.26182
  Sterimol/B4: 4.47198  Sterimol/L: 10.3502 
 
 Surface and Volume Properties
  Accessible surface: 335.505  Positive charged surface: 225.656  Negative charged surface: 109.849  Volume: 147.5
  Hydrophobic surface: 208.341  Hydrophilic surface: 127.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02368851
NCID-ZINC01764161