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NCID-ZINC01576983

 MMsINC code: MMs02235389
Type: Neutral
Formula: C8H16INO
SMILES:   ICC(=O)NCCCCCC
InChI:   InChI=1/C8H16INO/c1-2-3-4-5-6-10-8(11)7-9/h2-7H2,1H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.92892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.126 g/mol  logS: -3.64602  SlogP: 2.1179  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0331828  Sterimol/B1: 2.26992  Sterimol/B2: 2.37501  Sterimol/B3: 2.37576
  Sterimol/B4: 3.65564  Sterimol/L: 16.3899 
 
 Surface and Volume Properties
  Accessible surface: 441.466  Positive charged surface: 281.215  Negative charged surface: 160.251  Volume: 199
  Hydrophobic surface: 370.639  Hydrophilic surface: 70.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.