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ACDBLOCKS-ZINC02168482

 MMsINC code: MMs00000445
Type: Ionized
Formula: C10H11O3-
SMILES:   O(C)c1ccc(cc1C)CC(=O)[O-]
InChI:   InChI=1/C10H12O3/c1-7-5-8(6-10(11)12)3-4-9(7)13-2/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)=41.6805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.195 g/mol  logS: -1.88705  SlogP: 0.29599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694528  Sterimol/B1: 2.30588  Sterimol/B2: 2.6782  Sterimol/B3: 3.17159
  Sterimol/B4: 6.26249  Sterimol/L: 11.7826 
 
 Surface and Volume Properties
  Accessible surface: 383.03  Positive charged surface: 239.219  Negative charged surface: 143.811  Volume: 175
  Hydrophobic surface: 292.498  Hydrophilic surface: 90.532
 
 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:


MMs00000444
ACDBLOCKS-ZINC02168482