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IBS-ZINC06760383

 MMsINC code: MMs01970904
Type: Ionized
Formula: C25H30NO5+
SMILES:   O1c2c(ccc(OCC[NH+]3CCCCC3)c2)C(C)=C(c2cc(OC)c(OC)cc2)C1=O
InChI:   InChI=1/C25H29NO5/c1-17-20-9-8-19(30-14-13-26-11-5-4-6-12-26)16-22(20)31-25(27)24(17)18-7-10-21(28-2)23(15-18)29-3/h7-10,15-16H,4-6,11-14H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.517 g/mol  logS: -5.65768  SlogP: 3.0011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518544  Sterimol/B1: 2.34224  Sterimol/B2: 3.81362  Sterimol/B3: 5.27184
  Sterimol/B4: 6.23746  Sterimol/L: 22.0681 
 
 Surface and Volume Properties
  Accessible surface: 753.907  Positive charged surface: 592.248  Negative charged surface: 161.659  Volume: 423.125
  Hydrophobic surface: 660.243  Hydrophilic surface: 93.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01970903
IBS-ZINC06760383