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PUBCHEM-ZINC06067712

 MMsINC code: MMs03520659
Type: Neutral
Formula: C18H21IO2
SMILES:   IC=1c2cc(O)ccc2C2C(C3CCC(O)C3(CC2)C)C=1
InChI:   InChI=1/C18H21IO2/c1-18-7-6-12-11-3-2-10(20)8-14(11)16(19)9-13(12)15(18)4-5-17(18)21/h2-3,8-9,12-13,15,17,20-21H,4-7H2,1H3/t12-,13-,15+,17+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.268 g/mol  logS: -5.07459  SlogP: 4.4525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086789  Sterimol/B1: 2.05515  Sterimol/B2: 3.30937  Sterimol/B3: 4.8583
  Sterimol/B4: 7.18885  Sterimol/L: 14.657 
 
 Surface and Volume Properties
  Accessible surface: 518.328  Positive charged surface: 301.37  Negative charged surface: 216.958  Volume: 302.25
  Hydrophobic surface: 403.502  Hydrophilic surface: 114.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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: no related molecules available.