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NIH-ZINC04014511

 MMsINC code: MMs02527075
Type: Tautomer
Formula: C25H29ClN2O6
SMILES:   Clc1cc(ccc1OCC)/C(/O)=C/1\C(N(CCN(C)C)C(=O)C\1=O)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/h7-11,14,21,29H,6,12-13H2,1-5H3/b22-20+/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.968 g/mol  logS: -4.97313  SlogP: 3.8347  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101387  Sterimol/B1: 4.21172  Sterimol/B2: 5.65586  Sterimol/B3: 6.02678
  Sterimol/B4: 8.29129  Sterimol/L: 19.168 
 
 Surface and Volume Properties
  Accessible surface: 763.621  Positive charged surface: 524.534  Negative charged surface: 239.087  Volume: 455.75
  Hydrophobic surface: 645.063  Hydrophilic surface: 118.558
 
 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