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PUBCHEM-ZINC04598973

 MMsINC code: MMs03139712
Type: Ionized
Formula: C9H16NO3-
SMILES:   O=C(NCCC(C)C)CCC(=O)[O-]
InChI:   InChI=1/C9H17NO3/c1-7(2)5-6-10-8(11)3-4-9(12)13/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13)/p-1

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Potential Energy
Epot(MMFF94)=-0.494408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.231 g/mol  logS: -1.34266  SlogP: -0.3212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394849  Sterimol/B1: 2.34527  Sterimol/B2: 2.68471  Sterimol/B3: 3.25842
  Sterimol/B4: 4.63263  Sterimol/L: 15.2065 
 
 Surface and Volume Properties
  Accessible surface: 429.65  Positive charged surface: 286.015  Negative charged surface: 143.635  Volume: 189.375
  Hydrophobic surface: 244.005  Hydrophilic surface: 185.645
 
 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:


MMs03139711
PUBCHEM-ZINC04598973