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NIH-ZINC04014511

 MMsINC code: MMs02527073
Type: Tautomer
Formula: C25H29ClN2O6
SMILES:   Clc1cc(ccc1OCC)C(=O)C=1C(N(CCN(C)C)C(=O)C=1O)c1cccc(OC)c1OC
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/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.968 g/mol  logS: -4.97313  SlogP: 3.9913  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.235043  Sterimol/B1: 2.81048  Sterimol/B2: 4.40466  Sterimol/B3: 7.77015
  Sterimol/B4: 9.16304  Sterimol/L: 16.9979 
 
 Surface and Volume Properties
  Accessible surface: 755.917  Positive charged surface: 524.291  Negative charged surface: 231.626  Volume: 456.125
  Hydrophobic surface: 615.231  Hydrophilic surface: 140.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  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