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ENAMINE-ZINC03301123

 MMsINC code: MMs01358663
Type: Neutral
Formula: C26H26O5
SMILES:   O=C/1/C(/CC(C\C\1=C\c1ccc(cc1)C(O)=O)C(C)(C)C)=C/c1ccc(cc1)C
(O)=O
InChI:   InChI=1/C26H26O5/c1-26(2,3)22-14-20(12-16-4-8-18(9-5-16)24(28)29)23(27)21(15-22)13-17-6-10-19(11-7-17)25(30)31/h4-13,22H,14-15H2,1-3H3,(H,28,29)(H,30,31)/b20-12-,21-13+/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.489 g/mol  logS: -6.91609  SlogP: 5.5752  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0595995  Sterimol/B1: 2.59119  Sterimol/B2: 2.77972  Sterimol/B3: 4.77614
  Sterimol/B4: 9.82444  Sterimol/L: 17.978 
 
 Surface and Volume Properties
  Accessible surface: 687.089  Positive charged surface: 389.225  Negative charged surface: 297.864  Volume: 404
  Hydrophobic surface: 416.997  Hydrophilic surface: 270.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01358664
ENAMINE-ZINC03301123