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ACROSORGANICS-ZINC00080747

 MMsINC code: MMs00003792
Type: Neutral
Formula: C15H12O2
SMILES:   OC(=O)\C(=C\c1ccccc1)\c1ccccc1
InChI:   InChI=1/C15H12O2/c16-15(17)14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-11H,(H,16,17)/b14-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.259 g/mol  logS: -3.63759  SlogP: 3.3118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187991  Sterimol/B1: 2.84831  Sterimol/B2: 4.32959  Sterimol/B3: 4.53979
  Sterimol/B4: 6.02876  Sterimol/L: 11.5434 
 
 Surface and Volume Properties
  Accessible surface: 434.843  Positive charged surface: 246.15  Negative charged surface: 188.693  Volume: 224.125
  Hydrophobic surface: 343.448  Hydrophilic surface: 91.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00003793
ACROSORGANICS-ZINC00080747