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PUBCHEM-ZINC05463733

 MMsINC code: MMs03277058
Type: Ionized
Formula: C9H16NO3-
SMILES:   O=C(NCCCCC)CCC(=O)[O-]
InChI:   InChI=1/C9H17NO3/c1-2-3-4-7-10-8(11)5-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13)/p-1

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Potential Energy
Epot(MMFF94)=-6.07753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.231 g/mol  logS: -1.34266  SlogP: -0.1771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253758  Sterimol/B1: 2.37543  Sterimol/B2: 2.40775  Sterimol/B3: 3.47278
  Sterimol/B4: 3.66019  Sterimol/L: 16.4617 
 
 Surface and Volume Properties
  Accessible surface: 440.124  Positive charged surface: 302.578  Negative charged surface: 137.546  Volume: 190.5
  Hydrophobic surface: 270.527  Hydrophilic surface: 169.597
 
 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:


MMs03277057
PUBCHEM-ZINC05463733