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ACROSORGANICS-ZINC00043476

 MMsINC code: MMs00003005
Type: Neutral
Formula: C14H10O3
SMILES:   OC1(c2c(-c3c1cccc3)cccc2)C(O)=O
InChI:   InChI=1/C14H10O3/c15-13(16)14(17)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,17H,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.231 g/mol  logS: -3.70052  SlogP: 2.299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080506  Sterimol/B1: 3.18233  Sterimol/B2: 3.46107  Sterimol/B3: 3.47468
  Sterimol/B4: 6.7214  Sterimol/L: 11.9774 
 
 Surface and Volume Properties
  Accessible surface: 412.245  Positive charged surface: 208.648  Negative charged surface: 193.865  Volume: 210.25
  Hydrophobic surface: 296.653  Hydrophilic surface: 115.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00003006
ACROSORGANICS-ZINC00043476