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AURORAFEINCHEMIE-ZINC04061958

 MMsINC code: MMs00464930
Type: Neutral
Formula: C23H34N2O4
SMILES:   O1c2cc(ccc2OC1)C1N(CCC2(O)C1CCCC2)CC(=O)NCCCCC
InChI:   InChI=1/C23H34N2O4/c1-2-3-6-12-24-21(26)15-25-13-11-23(27)10-5-4-7-18(23)22(25)17-8-9-19-20(14-17)29-16-28-19/h8-9,14,18,22,27H,2-7,10-13,15-16H2,1H3,(H,24,26)/t18-,22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.535 g/mol  logS: -4.43719  SlogP: 3.4853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057233  Sterimol/B1: 3.73422  Sterimol/B2: 3.95707  Sterimol/B3: 5.44841
  Sterimol/B4: 8.11747  Sterimol/L: 18.6176 
 
 Surface and Volume Properties
  Accessible surface: 691.888  Positive charged surface: 534.737  Negative charged surface: 157.151  Volume: 398.5
  Hydrophobic surface: 538.155  Hydrophilic surface: 153.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00464931
AURORAFEINCHEMIE-ZINC04061958