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ACROSORGANICS-ZINC00391192

 MMsINC code: MMs00007278
Type: Ionized
Formula: C10H11O3-
SMILES:   O(C)c1ccc(cc1)CCC(=O)[O-]
InChI:   InChI=1/C10H12O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3,(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.3711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.195 g/mol  logS: -1.6085  SlogP: 0.37767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058264  Sterimol/B1: 3.00271  Sterimol/B2: 3.01278  Sterimol/B3: 3.12987
  Sterimol/B4: 4.443  Sterimol/L: 13.7221 
 
 Surface and Volume Properties
  Accessible surface: 392.652  Positive charged surface: 240.284  Negative charged surface: 152.368  Volume: 177.625
  Hydrophobic surface: 284.905  Hydrophilic surface: 107.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00007277
ACROSORGANICS-ZINC00391192