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NCID-ZINC01712106

 MMsINC code: MMs02338931
Type: Ionized
Formula: C12H11O2-
SMILES:   O=C([O-])\C=C\c1cc2CCCc2cc1
InChI:   InChI=1/C12H12O2/c13-12(14)7-5-9-4-6-10-2-1-3-11(10)8-9/h4-8H,1-3H2,(H,13,14)/p-1/b7-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.8677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.218 g/mol  logS: -3.48157  SlogP: 0.93834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337072  Sterimol/B1: 2.45539  Sterimol/B2: 2.94305  Sterimol/B3: 3.08487
  Sterimol/B4: 5.15137  Sterimol/L: 13.632 
 
 Surface and Volume Properties
  Accessible surface: 401.064  Positive charged surface: 225.527  Negative charged surface: 175.537  Volume: 187.125
  Hydrophobic surface: 289.823  Hydrophilic surface: 111.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02338930
NCID-ZINC01712106