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NCID-ZINC05023614

 MMsINC code: MMs02429288
Type: Neutral
Formula: C22H24ClNO6
SMILES:   ClCC(=O)NC1C2=CC(=O)C(OC)=CC=C2c2c(cc(OC)c(OC)c2OC)CC1
InChI:   InChI=1/C22H24ClNO6/c1-27-17-8-6-13-14(10-16(17)25)15(24-19(26)11-23)7-5-12-9-18(28-2)21(29-3)22(30-4)20(12)13/h6,8-10,15H,5,7,11H2,1-4H3,(H,24,26)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.888 g/mol  logS: -4.93631  SlogP: 2.80497  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.241103  Sterimol/B1: 2.00171  Sterimol/B2: 3.46104  Sterimol/B3: 6.74003
  Sterimol/B4: 10.4471  Sterimol/L: 14.8249 
 
 Surface and Volume Properties
  Accessible surface: 668.78  Positive charged surface: 488.9  Negative charged surface: 179.88  Volume: 391.5
  Hydrophobic surface: 502.263  Hydrophilic surface: 166.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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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Ions/Tautomers related molecules: no related molecules available.