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PUBCHEM-ZINC03581170

 MMsINC code: MMs03016965
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)=63.6694 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: 0.109757  Sterimol/B1: 2.47566  Sterimol/B2: 3.33122  Sterimol/B3: 3.34445
  Sterimol/B4: 5.01123  Sterimol/L: 13.8638 
 
 Surface and Volume Properties
  Accessible surface: 429.879  Positive charged surface: 224.651  Negative charged surface: 205.229  Volume: 209.625
  Hydrophobic surface: 283.071  Hydrophilic surface: 146.808
 
 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


MMs03016966
PUBCHEM-ZINC03581170