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AURORAFEINCHEMIE-ZINC02552104

 MMsINC code: MMs00454494
Type: Neutral
Formula: C12H10INO2
SMILES:   IC=1C(=O)NC(=CC=1Oc1ccccc1)C
InChI:   InChI=1/C12H10INO2/c1-8-7-10(11(13)12(15)14-8)16-9-5-3-2-4-6-9/h2-7H,1H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=59.6201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.121 g/mol  logS: -4.68906  SlogP: 2.8545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110542  Sterimol/B1: 2.25394  Sterimol/B2: 2.83703  Sterimol/B3: 3.99987
  Sterimol/B4: 8.05232  Sterimol/L: 11.8157 
 
 Surface and Volume Properties
  Accessible surface: 450.368  Positive charged surface: 207.645  Negative charged surface: 242.724  Volume: 228
  Hydrophobic surface: 385.158  Hydrophilic surface: 65.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.