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PUBCHEM-ZINC06380507

MMsINC code: MMs03694453

Type: Neutral
Formula: C21H24ClNO5
SMILES:   Clc1ccc(cc1)C(N1CCCC1C(O)=O)c1cc(OC)c(OC)cc1OC
InChI:   InChI=1/C21H24ClNO5/c1-26-17-12-19(28-3)18(27-2)11-15(17)20(13-6-8-14(22)9-7-13)23-10-4-5-16(23)21(24)25/h6-9,11-12,16,20H,4-5,10H2,1-3H3,(H,24,25)/t16-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=141.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.878 g/mol  logS: -4.45788  SlogP: 4.0997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.295938  Sterimol/B1: 2.2697  Sterimol/B2: 2.99568  Sterimol/B3: 6.51613
  Sterimol/B4: 9.57447  Sterimol/L: 14.9246 
 
 Surface and Volume Properties
  Accessible surface: 633.782  Positive charged surface: 450.163  Negative charged surface: 183.619  Volume: 373.25
  Hydrophobic surface: 551.123  Hydrophilic surface: 82.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.