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NCID-ZINC01712325

 MMsINC code: MMs02339058
Type: Neutral
Formula: C9H16INO
SMILES:   IC1CCCCCC1NC(=O)C
InChI:   InChI=1/C9H16INO/c1-7(12)11-9-6-4-2-3-5-8(9)10/h8-9H,2-6H2,1H3,(H,11,12)/t8-,9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.137 g/mol  logS: -3.04988  SlogP: 2.6787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128807  Sterimol/B1: 2.86253  Sterimol/B2: 3.82201  Sterimol/B3: 3.85437
  Sterimol/B4: 4.58509  Sterimol/L: 11.4541 
 
 Surface and Volume Properties
  Accessible surface: 383.169  Positive charged surface: 240.275  Negative charged surface: 142.893  Volume: 199.25
  Hydrophobic surface: 343.615  Hydrophilic surface: 39.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.