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CHEMDIV-ZINC06804593

 MMsINC code: MMs01031780
Type: Neutral
Formula: C21H27NO5
SMILES:   O1C(C(CC1=O)C(=O)NCCC=1CCCCC=1)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C21H27NO5/c1-25-17-9-8-15(12-18(17)26-2)20-16(13-19(23)27-20)21(24)22-11-10-14-6-4-3-5-7-14/h6,8-9,12,16,20H,3-5,7,10-11,13H2,1-2H3,(H,22,24)/t16-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.449 g/mol  logS: -3.79453  SlogP: 3.4102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203918  Sterimol/B1: 2.22709  Sterimol/B2: 2.36125  Sterimol/B3: 7.21812
  Sterimol/B4: 9.63021  Sterimol/L: 16.21 
 
 Surface and Volume Properties
  Accessible surface: 621.551  Positive charged surface: 461.247  Negative charged surface: 160.304  Volume: 364
  Hydrophobic surface: 497.54  Hydrophilic surface: 124.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.