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ACROSORGANICS-ZINC00153809

 MMsINC code: MMs00004826
Type: Neutral
Formula: C10H10O3
SMILES:   O(C)c1ccc(cc1)C(C=O)C=O
InChI:   InChI=1/C10H10O3/c1-13-10-4-2-8(3-5-10)9(6-11)7-12/h2-7,9H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.187 g/mol  logS: -1.40995  SlogP: 1.1766  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103805  Sterimol/B1: 2.78505  Sterimol/B2: 3.76884  Sterimol/B3: 3.77311
  Sterimol/B4: 4.67097  Sterimol/L: 11.8469 
 
 Surface and Volume Properties
  Accessible surface: 378.38  Positive charged surface: 233.563  Negative charged surface: 144.817  Volume: 173
  Hydrophobic surface: 253.952  Hydrophilic surface: 124.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00004828
ACROSORGANICS-ZINC00153809


MMs00004827
ACROSORGANICS-ZINC00153809