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CHEMBRIDGE-ZINC02988433

 MMsINC code: MMs00746579
Type: Neutral
Formula: C15H22INO
SMILES:   Ic1ccccc1C(=O)NCC(CCCC)CC
InChI:   InChI=1/C15H22INO/c1-3-5-8-12(4-2)11-17-15(18)13-9-6-7-10-14(13)16/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.251 g/mol  logS: -5.31416  SlogP: 4.2374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669882  Sterimol/B1: 2.39806  Sterimol/B2: 3.62049  Sterimol/B3: 5.25192
  Sterimol/B4: 6.16945  Sterimol/L: 17.1323 
 
 Surface and Volume Properties
  Accessible surface: 549.868  Positive charged surface: 317.537  Negative charged surface: 232.331  Volume: 290
  Hydrophobic surface: 485.047  Hydrophilic surface: 64.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.