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PUBCHEM-ZINC06379722

 MMsINC code: MMs03693051
Type: Neutral
Formula: C7H15NO
SMILES:   O=C(C(N)CCCC)C
InChI:   InChI=1/C7H15NO/c1-3-4-5-7(8)6(2)9/h7H,3-5,8H2,1-2H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.8892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.203 g/mol  logS: -1.18003  SlogP: 1.0929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969486  Sterimol/B1: 2.70109  Sterimol/B2: 3.11304  Sterimol/B3: 3.186
  Sterimol/B4: 4.35409  Sterimol/L: 11.615 
 
 Surface and Volume Properties
  Accessible surface: 346.376  Positive charged surface: 244.613  Negative charged surface: 101.763  Volume: 147.5
  Hydrophobic surface: 234.907  Hydrophilic surface: 111.469
 
 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


MMs03693052
PUBCHEM-ZINC06379722