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NCID-ZINC04428731

 MMsINC code: MMs02386999
Type: Ionized
Formula: C9H11O2-
SMILES:   O=C([O-])C1C2CC(C=C2)C1C
InChI:   InChI=1/C9H12O2/c1-5-6-2-3-7(4-6)8(5)9(10)11/h2-3,5-8H,4H2,1H3,(H,10,11)/p-1/t5-,6-,7+,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.185 g/mol  logS: -1.46543  SlogP: 0.1945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.511992  Sterimol/B1: 2.70591  Sterimol/B2: 3.43907  Sterimol/B3: 3.64734
  Sterimol/B4: 5.76018  Sterimol/L: 8.50334 
 
 Surface and Volume Properties
  Accessible surface: 321.747  Positive charged surface: 211.274  Negative charged surface: 110.472  Volume: 149.875
  Hydrophobic surface: 206.879  Hydrophilic surface: 114.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs02386998
NCID-ZINC04428731