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ALFAAESAR-ZINC00135745

 MMsINC code: MMs00019786
Type: Ionized
Formula: C10H11O2-
SMILES:   O=C([O-])CCc1ccc(cc1)C
InChI:   InChI=1/C10H12O2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.196 g/mol  logS: -2.03204  SlogP: 0.67749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711976  Sterimol/B1: 3.00095  Sterimol/B2: 3.1061  Sterimol/B3: 3.63977
  Sterimol/B4: 3.64107  Sterimol/L: 12.518 
 
 Surface and Volume Properties
  Accessible surface: 374.597  Positive charged surface: 207.652  Negative charged surface: 166.945  Volume: 168.375
  Hydrophobic surface: 277.611  Hydrophilic surface: 96.986
 
 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:


MMs00019785
ALFAAESAR-ZINC00135745