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NIH-ZINC04014511

 MMsINC code: MMs02527078
Type: Ionized
Formula: C25H30ClN2O6+
SMILES:   Clc1cc(ccc1OCC)C(=O)C=1C(N(CC[NH+](C)C)C(=O)C=1O)c1cccc(OC)c
1OC
InChI:   InChI=1/C25H29ClN2O6/c1-6-34-18-11-10-15(14-17(18)26)22(29)20-21(16-8-7-9-19(32-4)24(16)33-5)28(13-12-27(2)3)25(31)23(20)30/h7-11,14,21,30H,6,12-13H2,1-5H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.976 g/mol  logS: -4.94874  SlogP: 2.5742  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.342471  Sterimol/B1: 3.35327  Sterimol/B2: 5.6898  Sterimol/B3: 7.75876
  Sterimol/B4: 8.51178  Sterimol/L: 16.2309 
 
 Surface and Volume Properties
  Accessible surface: 739.077  Positive charged surface: 528.154  Negative charged surface: 210.923  Volume: 462.625
  Hydrophobic surface: 551.652  Hydrophilic surface: 187.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02527072
NIH-ZINC04014511