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ACROSORGANICS-ZINC00120469

 MMsINC code: MMs00004277
Type: Ionized
Formula: C9H9O3-
SMILES:   O(CC)c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C9H10O3/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.168 g/mol  logS: -1.99232  SlogP: 0.4488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181126  Sterimol/B1: 2.38369  Sterimol/B2: 2.38396  Sterimol/B3: 3.75488
  Sterimol/B4: 3.8128  Sterimol/L: 12.7408 
 
 Surface and Volume Properties
  Accessible surface: 361.775  Positive charged surface: 198.386  Negative charged surface: 163.388  Volume: 159
  Hydrophobic surface: 242.814  Hydrophilic surface: 118.961
 
 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:


MMs00004276
ACROSORGANICS-ZINC00120469