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ENAMINE-ZINC02630945

 MMsINC code: MMs01262157
Type: Neutral
Formula: C26H35NO4
SMILES:   O(C)c1ccc(cc1)C(OCC(O)CNCCC=1CCCCC=1)c1ccc(OC)cc1
InChI:   InChI=1/C26H35NO4/c1-29-24-12-8-21(9-13-24)26(22-10-14-25(30-2)15-11-22)31-19-23(28)18-27-17-16-20-6-4-3-5-7-20/h6,8-15,23,26-28H,3-5,7,16-19H2,1-2H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.569 g/mol  logS: -4.90149  SlogP: 4.7463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526885  Sterimol/B1: 2.31456  Sterimol/B2: 2.50767  Sterimol/B3: 5.55503
  Sterimol/B4: 11.9568  Sterimol/L: 21.3873 
 
 Surface and Volume Properties
  Accessible surface: 803.376  Positive charged surface: 607.629  Negative charged surface: 195.747  Volume: 443.625
  Hydrophobic surface: 716.001  Hydrophilic surface: 87.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01262158
ENAMINE-ZINC02630945