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ENAMINE-ZINC03253304

 MMsINC code: MMs01331986
Type: Ionized
Formula: C29H30NO5+
SMILES:   o1c2c(cc(OCC(O)C[NH+]3CCc4c(C3)cccc4)cc2)c(C(OCC)=O)c1-c1ccc
cc1
InChI:   InChI=1/C29H29NO5/c1-2-33-29(32)27-25-16-24(12-13-26(25)35-28(27)21-9-4-3-5-10-21)34-19-23(31)18-30-15-14-20-8-6-7-11-22(20)17-30/h3-13,16,23,31H,2,14-15,17-19H2,1H3/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.561 g/mol  logS: -7.60744  SlogP: 3.92377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224117  Sterimol/B1: 2.54798  Sterimol/B2: 3.31395  Sterimol/B3: 3.82862
  Sterimol/B4: 8.94712  Sterimol/L: 24.0833 
 
 Surface and Volume Properties
  Accessible surface: 809.079  Positive charged surface: 537.556  Negative charged surface: 266.109  Volume: 469.125
  Hydrophobic surface: 700.968  Hydrophilic surface: 108.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Parent related molecule:


MMs01331985
ENAMINE-ZINC03253304