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MAYBRIDGE-ZINC01737954

 MMsINC code: MMs02158114
Type: Ionized
Formula: C8H14NO3-
SMILES:   O=C(NC(CCCC)C(=O)[O-])C
InChI:   InChI=1/C8H15NO3/c1-3-4-5-7(8(11)12)9-6(2)10/h7H,3-5H2,1-2H3,(H,9,10)(H,11,12)/p-1/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=17.2931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.204 g/mol  logS: -1.58618  SlogP: -0.5688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107614  Sterimol/B1: 2.98003  Sterimol/B2: 3.21568  Sterimol/B3: 3.25134
  Sterimol/B4: 6.46199  Sterimol/L: 11.2651 
 
 Surface and Volume Properties
  Accessible surface: 388.189  Positive charged surface: 243.052  Negative charged surface: 145.136  Volume: 173.75
  Hydrophobic surface: 241.467  Hydrophilic surface: 146.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02158113
MAYBRIDGE-ZINC01737954