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NCID-ZINC05049148

 MMsINC code: MMs02433047
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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Potential Energy
Epot(MMFF94)=34.0531 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: 0.151099  Sterimol/B1: 3.19097  Sterimol/B2: 3.88086  Sterimol/B3: 4.44659
  Sterimol/B4: 4.6858  Sterimol/L: 11.3271 
 
 Surface and Volume Properties
  Accessible surface: 393.579  Positive charged surface: 231.887  Negative charged surface: 161.692  Volume: 201.625
  Hydrophobic surface: 352.07  Hydrophilic surface: 41.509
 
 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.