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PUBCHEM-ZINC01529821

 MMsINC code: MMs02813078
Type: Neutral
Formula: C9H7IO4
SMILES:   Ic1cc(ccc1O)CC(=O)C(O)=O
InChI:   InChI=1/C9H7IO4/c10-6-3-5(1-2-7(6)11)4-8(12)9(13)14/h1-3,11H,4H2,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.0147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.055 g/mol  logS: -2.37667  SlogP: 1.19297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754368  Sterimol/B1: 2.45175  Sterimol/B2: 2.79886  Sterimol/B3: 3.38492
  Sterimol/B4: 6.53121  Sterimol/L: 12.7555 
 
 Surface and Volume Properties
  Accessible surface: 409.729  Positive charged surface: 181.952  Negative charged surface: 227.778  Volume: 192.75
  Hydrophobic surface: 230.866  Hydrophilic surface: 178.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02813079
PUBCHEM-ZINC01529821