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NCID-ZINC01555585

 MMsINC code: MMs02219248
Type: Neutral
Formula: C8H15NO3
SMILES:   OC(=O)CCC(=O)N(CC)CC
InChI:   InChI=1/C8H15NO3/c1-3-9(4-2)7(10)5-6-8(11)12/h3-6H2,1-2H3,(H,11,12)

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Potential Energy
Epot(MMFF94)=-2.19301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.212 g/mol  logS: -0.07122  SlogP: 0.7196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933252  Sterimol/B1: 2.43172  Sterimol/B2: 2.57241  Sterimol/B3: 3.29863
  Sterimol/B4: 6.26595  Sterimol/L: 12.3585 
 
 Surface and Volume Properties
  Accessible surface: 385.881  Positive charged surface: 264.476  Negative charged surface: 121.405  Volume: 175.125
  Hydrophobic surface: 215.918  Hydrophilic surface: 169.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02219249
NCID-ZINC01555585