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CHEMDIV-ZINC04201938

 MMsINC code: MMs00932471
Type: Neutral
Formula: C8H15NO3
SMILES:   O1C(CNC1=O)COCCCC
InChI:   InChI=1/C8H15NO3/c1-2-3-4-11-6-7-5-9-8(10)12-7/h7H,2-6H2,1H3,(H,9,10)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=9.49004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.212 g/mol  logS: -1.17561  SlogP: 0.9115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494935  Sterimol/B1: 3.03393  Sterimol/B2: 3.15007  Sterimol/B3: 3.63907
  Sterimol/B4: 3.8695  Sterimol/L: 13.9893 
 
 Surface and Volume Properties
  Accessible surface: 402.625  Positive charged surface: 311.205  Negative charged surface: 91.4199  Volume: 173.5
  Hydrophobic surface: 267.934  Hydrophilic surface: 134.691
 
 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: no related molecules available.