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NCID-ZINC05086206

 MMsINC code: MMs02439276
Type: Neutral
Formula: C12H19ClO3
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)/b5-4+/t7-,8-,9+,10-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=59.3663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.734 g/mol  logS: -1.91429  SlogP: 2.9616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198238  Sterimol/B1: 2.97902  Sterimol/B2: 4.0851  Sterimol/B3: 4.78297
  Sterimol/B4: 5.49197  Sterimol/L: 13.3919 
 
 Surface and Volume Properties
  Accessible surface: 453.02  Positive charged surface: 294.454  Negative charged surface: 158.566  Volume: 235.375
  Hydrophobic surface: 259.842  Hydrophilic surface: 193.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02439277
NCID-ZINC05086206