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NCID-ZINC01691687

 MMsINC code: MMs02323694
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-/m1/s1

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Potential Energy
Epot(MMFF94)=17.3838 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: 0.142845  Sterimol/B1: 2.37221  Sterimol/B2: 2.86819  Sterimol/B3: 3.19483
  Sterimol/B4: 4.96307  Sterimol/L: 9.07558 
 
 Surface and Volume Properties
  Accessible surface: 320.645  Positive charged surface: 190.121  Negative charged surface: 130.524  Volume: 144.375
  Hydrophobic surface: 195.258  Hydrophilic surface: 125.387
 
 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:


MMs02323693
NCID-ZINC01691687