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AURORAFEINCHEMIE-ZINC04046317

 MMsINC code: MMs00464595
Type: Neutral
Formula: C21H26N2O6
SMILES:   O1C(N2C(CCC2=O)C(=O)NC2CCCCC2)c2c(c(OC)c(OC)cc2)C1=O
InChI:   InChI=1/C21H26N2O6/c1-27-15-10-8-13-17(18(15)28-2)21(26)29-20(13)23-14(9-11-16(23)24)19(25)22-12-6-4-3-5-7-12/h8,10,12,14,20H,3-7,9,11H2,1-2H3,(H,22,25)/t14-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.447 g/mol  logS: -3.81332  SlogP: 2.4082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104278  Sterimol/B1: 2.17584  Sterimol/B2: 2.64757  Sterimol/B3: 5.75179
  Sterimol/B4: 9.97111  Sterimol/L: 16.9568 
 
 Surface and Volume Properties
  Accessible surface: 652.66  Positive charged surface: 499.073  Negative charged surface: 153.587  Volume: 374.625
  Hydrophobic surface: 539.895  Hydrophilic surface: 112.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.