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NCID-ZINC01691691

 MMsINC code: MMs02323702
Type: Ionized
Formula: C10H13O2-
SMILES:   O=C([O-])C(CC=C)C1CCC=C1
InChI:   InChI=1/C10H14O2/c1-2-5-9(10(11)12)8-6-3-4-7-8/h2-3,6,8-9H,1,4-5,7H2,(H,11,12)/p-1/t8-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=20.1073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.212 g/mol  logS: -1.73009  SlogP: 0.8948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118009  Sterimol/B1: 2.15374  Sterimol/B2: 2.47857  Sterimol/B3: 3.73147
  Sterimol/B4: 5.72777  Sterimol/L: 11.5245 
 
 Surface and Volume Properties
  Accessible surface: 374.905  Positive charged surface: 211.899  Negative charged surface: 163.005  Volume: 174.125
  Hydrophobic surface: 222.957  Hydrophilic surface: 151.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02323701
NCID-ZINC01691691