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MDPI-ZINC01559558

 MMsINC code: MMs02175764
Type: Neutral
Formula: C27H29NO5
SMILES:   O(C)c1cc2c(cc1O)C(N(CC2)C(OCC)=O)Cc1ccc(OCc2ccccc2)cc1
InChI:   InChI=1/C27H29NO5/c1-3-32-27(30)28-14-13-21-16-26(31-2)25(29)17-23(21)24(28)15-19-9-11-22(12-10-19)33-18-20-7-5-4-6-8-20/h4-12,16-17,24,29H,3,13-15,18H2,1-2H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.531 g/mol  logS: -5.349  SlogP: 5.64004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424605  Sterimol/B1: 2.38044  Sterimol/B2: 3.5488  Sterimol/B3: 4.34937
  Sterimol/B4: 11.5586  Sterimol/L: 20.9651 
 
 Surface and Volume Properties
  Accessible surface: 758.511  Positive charged surface: 529.529  Negative charged surface: 228.982  Volume: 436.75
  Hydrophobic surface: 658.239  Hydrophilic surface: 100.272
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.