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CHEMBLOCK-ZINC04782842

 MMsINC code: MMs00579371
Type: Ionized
Formula: C9H18NO3-
SMILES:   OC(C(N)C(=O)[O-])CCCCCC
InChI:   InChI=1/C9H19NO3/c1-2-3-4-5-6-7(11)8(10)9(12)13/h7-8,11H,2-6,10H2,1H3,(H,12,13)/p-1/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=25.0298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.247 g/mol  logS: -1.92551  SlogP: -0.6051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440333  Sterimol/B1: 2.57718  Sterimol/B2: 3.16335  Sterimol/B3: 3.45794
  Sterimol/B4: 3.84449  Sterimol/L: 15.3263 
 
 Surface and Volume Properties
  Accessible surface: 426.922  Positive charged surface: 302.044  Negative charged surface: 124.878  Volume: 194.5
  Hydrophobic surface: 250.724  Hydrophilic surface: 176.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00579370
CHEMBLOCK-ZINC04782842