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MICROSOURCE-ZINC03978812

 MMsINC code: MMs02189428
Type: Ionized
Formula: C12H19O3-
SMILES:   O=C1CCC(CC(=O)[O-])C1CCCCC
InChI:   InChI=1/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h9-10H,2-8H2,1H3,(H,14,15)/p-1/t9-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=14.523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.281 g/mol  logS: -2.51353  SlogP: 1.302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764385  Sterimol/B1: 2.78261  Sterimol/B2: 3.76034  Sterimol/B3: 4.65013
  Sterimol/B4: 5.1409  Sterimol/L: 14.2739 
 
 Surface and Volume Properties
  Accessible surface: 451.854  Positive charged surface: 303.298  Negative charged surface: 148.556  Volume: 220
  Hydrophobic surface: 305.504  Hydrophilic surface: 146.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02189427
MICROSOURCE-ZINC03978812