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PUBCHEM-ZINC05160403

 MMsINC code: MMs03216039
Type: Neutral
Formula: C22H31NO6
SMILES:   O(C)C1CCC2=C(CC1O)C(NC(=O)C)CCc1c2c(OC)c(OC)c(OC)c1
InChI:   InChI=1/C22H31NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h10,16-18,25H,6-9,11H2,1-5H3,(H,23,24)/t16-,17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.491 g/mol  logS: -2.6547  SlogP: 2.47667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267809  Sterimol/B1: 2.49  Sterimol/B2: 4.99242  Sterimol/B3: 6.14248
  Sterimol/B4: 7.30602  Sterimol/L: 16.6065 
 
 Surface and Volume Properties
  Accessible surface: 613.336  Positive charged surface: 513.067  Negative charged surface: 100.269  Volume: 389.375
  Hydrophobic surface: 549.744  Hydrophilic surface: 63.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.