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ENAMINE-ZINC05199709

 MMsINC code: MMs01595873
Type: Neutral
Formula: C22H21NO7
SMILES:   o1c2c(cccc2)c(COC)c1C(OC(C(=O)Nc1cc2OCCOc2cc1)C)=O
InChI:   InChI=1/C22H21NO7/c1-13(21(24)23-14-7-8-18-19(11-14)28-10-9-27-18)29-22(25)20-16(12-26-2)15-5-3-4-6-17(15)30-20/h3-8,11,13H,9-10,12H2,1-2H3,(H,23,24)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.41 g/mol  logS: -6.0543  SlogP: 3.8008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434436  Sterimol/B1: 2.11222  Sterimol/B2: 3.97082  Sterimol/B3: 6.52012
  Sterimol/B4: 7.5955  Sterimol/L: 20.6449 
 
 Surface and Volume Properties
  Accessible surface: 706.896  Positive charged surface: 485.225  Negative charged surface: 216.461  Volume: 373.375
  Hydrophobic surface: 578.592  Hydrophilic surface: 128.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.