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NCID-ZINC06004490

 MMsINC code: MMs02515401
Type: Neutral
Formula: C20H25IO3
SMILES:   Ic1cc2C3C(C4CCC(OC(=O)C)C4(CC3)C)CCc2cc1O
InChI:   InChI=1/C20H25IO3/c1-11(22)24-19-6-5-16-14-4-3-12-9-18(23)17(21)10-15(12)13(14)7-8-20(16,19)2/h9-10,13-14,16,19,23H,3-8H2,1-2H3/t13-,14+,16-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.321 g/mol  logS: -5.82798  SlogP: 4.78457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754429  Sterimol/B1: 2.51742  Sterimol/B2: 4.3842  Sterimol/B3: 4.73387
  Sterimol/B4: 6.00583  Sterimol/L: 17.208 
 
 Surface and Volume Properties
  Accessible surface: 586.303  Positive charged surface: 347.751  Negative charged surface: 238.552  Volume: 346.125
  Hydrophobic surface: 496.521  Hydrophilic surface: 89.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.