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PUBCHEM-ZINC03581171

 MMsINC code: MMs03016967
Type: Neutral
Formula: C9H13IN2O2
SMILES:   Ic1ccc(cc1)CC(N)C(O)NO
InChI:   InChI=1/C9H13IN2O2/c10-7-3-1-6(2-4-7)5-8(11)9(13)12-14/h1-4,8-9,12-14H,5,11H2/t8-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=55.3253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.119 g/mol  logS: -1.27573  SlogP: 0.45817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800053  Sterimol/B1: 2.44493  Sterimol/B2: 3.2834  Sterimol/B3: 3.39993
  Sterimol/B4: 4.90208  Sterimol/L: 14.9271 
 
 Surface and Volume Properties
  Accessible surface: 437.674  Positive charged surface: 219.127  Negative charged surface: 218.546  Volume: 212.375
  Hydrophobic surface: 273.963  Hydrophilic surface: 163.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03016968
PUBCHEM-ZINC03581171