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CHEMBRIDGE-ZINC01130688

 MMsINC code: MMs00667053
Type: Neutral
Formula: C24H27NO5
SMILES:   O1c2c(-c3c(cc(OC)cc3)C1=O)ccc(OCC(=O)N1CC(CC(C1)C)C)c2C
InChI:   InChI=1/C24H27NO5/c1-14-9-15(2)12-25(11-14)22(26)13-29-21-8-7-19-18-6-5-17(28-4)10-20(18)24(27)30-23(19)16(21)3/h5-8,10,14-15H,9,11-13H2,1-4H3/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.482 g/mol  logS: -6.17706  SlogP: 4.08652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234302  Sterimol/B1: 1.9771  Sterimol/B2: 3.49694  Sterimol/B3: 3.73087
  Sterimol/B4: 8.79094  Sterimol/L: 20.4614 
 
 Surface and Volume Properties
  Accessible surface: 686.646  Positive charged surface: 466.105  Negative charged surface: 210.558  Volume: 393.125
  Hydrophobic surface: 552.623  Hydrophilic surface: 134.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.