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CHEMDIV-ZINC04034349

 MMsINC code: MMs00923151
Type: Neutral
Formula: C23H34N2O4
SMILES:   O(C)c1ccc(cc1)C(N1CCC(CC1)C(OCC)=O)C(=O)NC1CCCCC1
InChI:   InChI=1/C23H34N2O4/c1-3-29-23(27)18-13-15-25(16-14-18)21(17-9-11-20(28-2)12-10-17)22(26)24-19-7-5-4-6-8-19/h9-12,18-19,21H,3-8,13-16H2,1-2H3,(H,24,26)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.535 g/mol  logS: -3.99466  SlogP: 3.5558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803141  Sterimol/B1: 3.91907  Sterimol/B2: 4.41101  Sterimol/B3: 4.57867
  Sterimol/B4: 9.04698  Sterimol/L: 19.5998 
 
 Surface and Volume Properties
  Accessible surface: 724.557  Positive charged surface: 569.308  Negative charged surface: 155.249  Volume: 408.25
  Hydrophobic surface: 638.732  Hydrophilic surface: 85.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules


MMs00923152
CHEMDIV-ZINC04034349