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NCID-ZINC04353047

 MMsINC code: MMs02383505
Type: Ionized
Formula: C8H11O2-
SMILES:   O=C([O-])C=1CCC(CC=1)C
InChI:   InChI=1/C8H12O2/c1-6-2-4-7(5-3-6)8(9)10/h4,6H,2-3,5H2,1H3,(H,9,10)/p-1/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=9.42605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.174 g/mol  logS: -2.13403  SlogP: 0.4827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998944  Sterimol/B1: 2.89353  Sterimol/B2: 2.93676  Sterimol/B3: 3.61539
  Sterimol/B4: 3.71149  Sterimol/L: 10.2563 
 
 Surface and Volume Properties
  Accessible surface: 320.895  Positive charged surface: 207.226  Negative charged surface: 113.669  Volume: 142.875
  Hydrophobic surface: 196.529  Hydrophilic surface: 124.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02383504
NCID-ZINC04353047