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NCID-ZINC01758494

 MMsINC code: MMs02365970
Type: Neutral
Formula: C7H15NO2
SMILES:   OC(CNCCCC)C=O
InChI:   InChI=1/C7H15NO2/c1-2-3-4-8-5-7(10)6-9/h6-8,10H,2-5H2,1H3/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=14.3172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.202 g/mol  logS: -0.23169  SlogP: -0.0641  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0549169  Sterimol/B1: 2.93161  Sterimol/B2: 3.00111  Sterimol/B3: 3.13499
  Sterimol/B4: 3.25226  Sterimol/L: 13.5862 
 
 Surface and Volume Properties
  Accessible surface: 372.712  Positive charged surface: 284.522  Negative charged surface: 88.1897  Volume: 159.125
  Hydrophobic surface: 232.907  Hydrophilic surface: 139.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02365971
NCID-ZINC01758494