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PUBCHEM-ZINC03870777

 MMsINC code: MMs03079880
Type: Neutral
Formula: C10H11IO2
SMILES:   ICC(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C10H11IO2/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.9401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.1 g/mol  logS: -2.9805  SlogP: 2.36487  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.14553  Sterimol/B1: 3.15564  Sterimol/B2: 3.4525  Sterimol/B3: 4.20501
  Sterimol/B4: 5.01204  Sterimol/L: 11.5821 
 
 Surface and Volume Properties
  Accessible surface: 407.265  Positive charged surface: 188.788  Negative charged surface: 218.477  Volume: 200
  Hydrophobic surface: 332.901  Hydrophilic surface: 74.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03079881
PUBCHEM-ZINC03870777