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ENAMINE-ZINC07015531

 MMsINC code: MMs01720670
Type: Ionized
Formula: C22H32NO6+
SMILES:   O(C)c1cc(ccc1OC)CC[NH2+]CC(O)COCc1cc(OC)c(OC)cc1
InChI:   InChI=1/C22H31NO6/c1-25-19-7-5-16(11-21(19)27-3)9-10-23-13-18(24)15-29-14-17-6-8-20(26-2)22(12-17)28-4/h5-8,11-12,18,23-24H,9-10,13-15H2,1-4H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.499 g/mol  logS: -3.07198  SlogP: 1.67097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360355  Sterimol/B1: 2.21125  Sterimol/B2: 3.0393  Sterimol/B3: 4.68674
  Sterimol/B4: 7.55438  Sterimol/L: 24.2674 
 
 Surface and Volume Properties
  Accessible surface: 784.662  Positive charged surface: 656.687  Negative charged surface: 127.975  Volume: 410.5
  Hydrophobic surface: 689.556  Hydrophilic surface: 95.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01720669
ENAMINE-ZINC07015531