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ACROSORGANICS-ZINC01683860

 MMsINC code: MMs00010870
Type: Ionized
Formula: C11H13O2-
SMILES:   O=C([O-])c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.3253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.223 g/mol  logS: -3.63431  SlogP: 1.3476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126115  Sterimol/B1: 2.39959  Sterimol/B2: 2.88615  Sterimol/B3: 4.41467
  Sterimol/B4: 4.91621  Sterimol/L: 11.5324 
 
 Surface and Volume Properties
  Accessible surface: 378.727  Positive charged surface: 208.463  Negative charged surface: 170.264  Volume: 184.875
  Hydrophobic surface: 246.025  Hydrophilic surface: 132.702
 
 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:


MMs00010869
ACROSORGANICS-ZINC01683860