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NCID-ZINC01691686

 MMsINC code: MMs02323692
Type: Ionized
Formula: C8H11O2-
SMILES:   O=C([O-])C(C)C1CCC=C1
InChI:   InChI=1/C8H12O2/c1-6(8(9)10)7-4-2-3-5-7/h2,4,6-7H,3,5H2,1H3,(H,9,10)/p-1/t6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=15.9661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.174 g/mol  logS: -1.05225  SlogP: 0.3386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140161  Sterimol/B1: 2.77495  Sterimol/B2: 2.91069  Sterimol/B3: 2.98276
  Sterimol/B4: 4.76048  Sterimol/L: 9.31074 
 
 Surface and Volume Properties
  Accessible surface: 321.65  Positive charged surface: 191.945  Negative charged surface: 129.705  Volume: 145.25
  Hydrophobic surface: 195.509  Hydrophilic surface: 126.141
 
 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:


MMs02323691
NCID-ZINC01691686