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NCID-ZINC05086206

 MMsINC code: MMs02439277
Type: Ionized
Formula: C12H18ClO3-
SMILES:   ClC1C(C)C(\C=C\C(=O)[O-])C(OC)CC1C
InChI:   InChI=1/C12H19ClO3/c1-7-6-10(16-3)9(4-5-11(14)15)8(2)12(7)13/h4-5,7-10,12H,6H2,1-3H3,(H,14,15)/p-1/b5-4+/t7-,8-,9+,10-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=39.7847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.726 g/mol  logS: -2.17474  SlogP: 1.6269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246034  Sterimol/B1: 2.83851  Sterimol/B2: 4.44761  Sterimol/B3: 4.70785
  Sterimol/B4: 5.37879  Sterimol/L: 13.0465 
 
 Surface and Volume Properties
  Accessible surface: 454.622  Positive charged surface: 278.983  Negative charged surface: 175.638  Volume: 237.25
  Hydrophobic surface: 257.68  Hydrophilic surface: 196.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 5
 
 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:


MMs02439276
NCID-ZINC05086206