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ACROSORGANICS-ZINC00134818

 MMsINC code: MMs00004426
Type: Neutral
Formula: C14H8O3
SMILES:   O=C1c2c(-c3c1cccc3)cccc2C(O)=O
InChI:   InChI=1/C14H8O3/c15-13-10-5-2-1-4-8(10)9-6-3-7-11(12(9)13)14(16)17/h1-7H,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.215 g/mol  logS: -4.20797  SlogP: 2.5962  Reactive groups: 0
 
 Topological Properties
  Globularity: 6.73087e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09868  Sterimol/B3: 4.15581
  Sterimol/B4: 4.9159  Sterimol/L: 12.5433 
 
 Surface and Volume Properties
  Accessible surface: 406.539  Positive charged surface: 211.027  Negative charged surface: 183.986  Volume: 204.375
  Hydrophobic surface: 284.874  Hydrophilic surface: 121.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00004427
ACROSORGANICS-ZINC00134818