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ACROSORGANICS-ZINC02572191

 MMsINC code: MMs00014691
Type: Ionized
Formula: C10H11O2-
SMILES:   O=C([O-])Cc1cc(cc(c1)C)C
InChI:   InChI=1/C10H12O2/c1-7-3-8(2)5-9(4-7)6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.196 g/mol  logS: -2.62404  SlogP: 0.59581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959088  Sterimol/B1: 2.26977  Sterimol/B2: 2.68337  Sterimol/B3: 3.61223
  Sterimol/B4: 7.3011  Sterimol/L: 10.7472 
 
 Surface and Volume Properties
  Accessible surface: 374.691  Positive charged surface: 207.702  Negative charged surface: 166.989  Volume: 168.5
  Hydrophobic surface: 285.308  Hydrophilic surface: 89.383
 
 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:


MMs00014690
ACROSORGANICS-ZINC02572191