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NCID-ZINC04783514

 MMsINC code: MMs02405957
Type: Neutral
Formula: C11H10INO2
SMILES:   Ic1ccc(cc1)C1=NC(CC1)C(O)=O
InChI:   InChI=1/C11H10INO2/c12-8-3-1-7(2-4-8)9-5-6-10(13-9)11(14)15/h1-4,10H,5-6H2,(H,14,15)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=50.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.11 g/mol  logS: -3.00445  SlogP: 2.3273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376453  Sterimol/B1: 2.67395  Sterimol/B2: 2.8088  Sterimol/B3: 3.09576
  Sterimol/B4: 4.89947  Sterimol/L: 14.9605 
 
 Surface and Volume Properties
  Accessible surface: 442.974  Positive charged surface: 209.699  Negative charged surface: 233.276  Volume: 216.5
  Hydrophobic surface: 333.107  Hydrophilic surface: 109.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02405958
NCID-ZINC04783514