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NCID-ZINC01621967

 MMsINC code: MMs02269790
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.3381 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: 0.0945728  Sterimol/B1: 2.67945  Sterimol/B2: 3.184  Sterimol/B3: 3.32653
  Sterimol/B4: 4.20315  Sterimol/L: 11.5536 
 
 Surface and Volume Properties
  Accessible surface: 352.083  Positive charged surface: 254.055  Negative charged surface: 98.028  Volume: 147.375
  Hydrophobic surface: 239.397  Hydrophilic surface: 112.686
 
 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


MMs02269791
NCID-ZINC01621967