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NCID-ZINC01721568

 MMsINC code: MMs02346301
Type: Ionized
Formula: C8H9O2-
SMILES:   O=C([O-])C=1C2CC(C=1)CC2
InChI:   InChI=1/C8H10O2/c9-8(10)7-4-5-1-2-6(7)3-5/h4-6H,1-3H2,(H,9,10)/p-1/t5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=35.4741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.158 g/mol  logS: -2.03199  SlogP: 0.0926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.393092  Sterimol/B1: 2.51382  Sterimol/B2: 3.59042  Sterimol/B3: 3.59052
  Sterimol/B4: 4.57671  Sterimol/L: 9.25566 
 
 Surface and Volume Properties
  Accessible surface: 307.882  Positive charged surface: 193.719  Negative charged surface: 114.163  Volume: 133.25
  Hydrophobic surface: 202.964  Hydrophilic surface: 104.918
 
 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:


MMs02346300
NCID-ZINC01721568