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NCID-ZINC05353039

 MMsINC code: MMs02454522
Type: Neutral
Formula: C13H24INO3
SMILES:   ICC(=O)NCCCCCCCCCCC(O)=O
InChI:   InChI=1/C13H24INO3/c14-11-12(16)15-10-8-6-4-2-1-3-5-7-9-13(17)18/h1-11H2,(H,15,16)(H,17,18)

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Potential Energy
Epot(MMFF94)=6.04906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.243 g/mol  logS: -4.63055  SlogP: 3.1331  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0146404  Sterimol/B1: 2.22337  Sterimol/B2: 2.37507  Sterimol/B3: 2.37598
  Sterimol/B4: 3.74655  Sterimol/L: 23.5267 
 
 Surface and Volume Properties
  Accessible surface: 608.786  Positive charged surface: 402.408  Negative charged surface: 206.378  Volume: 295.375
  Hydrophobic surface: 463.334  Hydrophilic surface: 145.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02454523
NCID-ZINC05353039