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PUBCHEM-ZINC02862395

 MMsINC code: MMs02944837
Type: Neutral
Formula: C10H14INO2
SMILES:   Ic1cc(CNCCO)c(OC)cc1
InChI:   InChI=1/C10H14INO2/c1-14-10-3-2-9(11)6-8(10)7-12-4-5-13/h2-3,6,12-13H,4-5,7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.131 g/mol  logS: -1.96474  SlogP: 1.6481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111448  Sterimol/B1: 2.42415  Sterimol/B2: 3.3091  Sterimol/B3: 3.44562
  Sterimol/B4: 9.18136  Sterimol/L: 12.1218 
 
 Surface and Volume Properties
  Accessible surface: 464.29  Positive charged surface: 293.401  Negative charged surface: 170.889  Volume: 218.375
  Hydrophobic surface: 393.262  Hydrophilic surface: 71.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02944838
PUBCHEM-ZINC02862395