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NCID-ZINC01720480

 MMsINC code: MMs02345494
Type: Ionized
Formula: C9H9O3-
SMILES:   O(C)c1cc(cc(c1)C)C(=O)[O-]
InChI:   InChI=1/C9H10O3/c1-6-3-7(9(10)11)5-8(4-6)12-2/h3-5H,1-2H3,(H,10,11)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.7641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.168 g/mol  logS: -2.13903  SlogP: 0.36712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289078  Sterimol/B1: 2.3924  Sterimol/B2: 2.52085  Sterimol/B3: 2.62177
  Sterimol/B4: 6.70509  Sterimol/L: 10.6014 
 
 Surface and Volume Properties
  Accessible surface: 358.573  Positive charged surface: 209.477  Negative charged surface: 149.096  Volume: 159.75
  Hydrophobic surface: 259.515  Hydrophilic surface: 99.058
 
 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:


MMs02345493
NCID-ZINC01720480