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PUBCHEM-ZINC03646048

 MMsINC code: MMs03032844
Type: Neutral
Formula: C10H14INO2
SMILES:   Ic1cc(OC)c(cc1OC)CCN
InChI:   InChI=1/C10H14INO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h5-6H,3-4,12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.131 g/mol  logS: -2.20355  SlogP: 1.80957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788242  Sterimol/B1: 2.84589  Sterimol/B2: 3.08281  Sterimol/B3: 4.17702
  Sterimol/B4: 6.77123  Sterimol/L: 11.4746 
 
 Surface and Volume Properties
  Accessible surface: 455.505  Positive charged surface: 312.295  Negative charged surface: 143.21  Volume: 219.625
  Hydrophobic surface: 383.172  Hydrophilic surface: 72.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03032845
PUBCHEM-ZINC03646048