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VITASM-ZINC04681692

 MMsINC code: MMs03956395
Type: Ionized
Formula: C8H14NO3-
SMILES:   O=C(NCCC)CCCC(=O)[O-]
InChI:   InChI=1/C8H15NO3/c1-2-6-9-7(10)4-3-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)/p-1

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Potential Energy
Epot(MMFF94)=-1.53512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.204 g/mol  logS: -0.51399  SlogP: -0.5672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291021  Sterimol/B1: 2.37868  Sterimol/B2: 2.45785  Sterimol/B3: 2.82411
  Sterimol/B4: 3.39686  Sterimol/L: 15.137 
 
 Surface and Volume Properties
  Accessible surface: 407.943  Positive charged surface: 272.119  Negative charged surface: 135.823  Volume: 171.75
  Hydrophobic surface: 235.247  Hydrophilic surface: 172.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03956394
VITASM-ZINC04681692