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ENAMINE-ZINC03301123

 MMsINC code: MMs01358664
Type: Ionized
Formula: C26H24O5-2
SMILES:   O=C/1/C(/CC(C\C\1=C\c1ccc(cc1)C(=O)[O-])C(C)(C)C)=C/c1ccc(cc
1)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)/p-2/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)=105.217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.473 g/mol  logS: -7.43699  SlogP: 2.9058  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.090677  Sterimol/B1: 2.70325  Sterimol/B2: 2.98081  Sterimol/B3: 4.64356
  Sterimol/B4: 9.43069  Sterimol/L: 19.0074 
 
 Surface and Volume Properties
  Accessible surface: 703.16  Positive charged surface: 371.382  Negative charged surface: 331.778  Volume: 408.125
  Hydrophobic surface: 455.864  Hydrophilic surface: 247.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  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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Parent related molecule:


MMs01358663
ENAMINE-ZINC03301123