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NCID-ZINC01638827

 MMsINC code: MMs02281189
Type: Neutral
Formula: C12H23IO2
SMILES:   ICCCCCCCCCCCC(O)=O
InChI:   InChI=1/C12H23IO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11H2,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.218 g/mol  logS: -4.9732  SlogP: 4.407  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0207952  Sterimol/B1: 2.37501  Sterimol/B2: 2.37587  Sterimol/B3: 2.83729
  Sterimol/B4: 3.08765  Sterimol/L: 21.125 
 
 Surface and Volume Properties
  Accessible surface: 549.853  Positive charged surface: 361.239  Negative charged surface: 188.614  Volume: 262.75
  Hydrophobic surface: 451.952  Hydrophilic surface: 97.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02281190
NCID-ZINC01638827