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APOLLO-ZINC00407617

 MMsINC code: MMs00048845
Type: Neutral
Formula: C12H10O3
SMILES:   o1c(ccc1C(O)=O)-c1ccc(cc1)C
InChI:   InChI=1/C12H10O3/c1-8-2-4-9(5-3-8)10-6-7-11(15-10)12(13)14/h2-7H,1H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.209 g/mol  logS: -3.97495  SlogP: 2.95322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00557628  Sterimol/B1: 2.10355  Sterimol/B2: 2.51233  Sterimol/B3: 3.36113
  Sterimol/B4: 4.53615  Sterimol/L: 13.8973 
 
 Surface and Volume Properties
  Accessible surface: 416.186  Positive charged surface: 223.048  Negative charged surface: 193.138  Volume: 192.75
  Hydrophobic surface: 306.634  Hydrophilic surface: 109.552
 
 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


MMs00048846
APOLLO-ZINC00407617