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ACROSORGANICS-ZINC00157748

 MMsINC code: MMs00005765
Type: Ionized
Formula: C10H11O2-
SMILES:   O=C([O-])c1ccc(cc1)CCC
InChI:   InChI=1/C10H12O2/c1-2-3-8-4-6-9(7-5-8)10(11)12/h4-7H,2-3H2,1H3,(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.196 g/mol  logS: -3.11909  SlogP: 1.00257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559131  Sterimol/B1: 2.42954  Sterimol/B2: 3.13047  Sterimol/B3: 3.64046
  Sterimol/B4: 3.64291  Sterimol/L: 12.4698 
 
 Surface and Volume Properties
  Accessible surface: 377.227  Positive charged surface: 207.94  Negative charged surface: 169.287  Volume: 166.875
  Hydrophobic surface: 264.341  Hydrophilic surface: 112.886
 
 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:


MMs00005764
ACROSORGANICS-ZINC00157748