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CHEMDIV-ZINC06877129

 MMsINC code: MMs01052223
Type: Neutral
Formula: C21H17ClN2O5
SMILES:   Clc1c2c3N(CC(Oc3cc1)C)C=C(C(=O)Nc1cc3OCCOc3cc1)C2=O
InChI:   InChI=1/C21H17ClN2O5/c1-11-9-24-10-13(20(25)18-14(22)3-5-16(29-11)19(18)24)21(26)23-12-2-4-15-17(8-12)28-7-6-27-15/h2-5,8,10-11H,6-7,9H2,1H3,(H,23,26)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.829 g/mol  logS: -5.55495  SlogP: 3.4174  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0158094  Sterimol/B1: 2.47702  Sterimol/B2: 2.90765  Sterimol/B3: 3.16476
  Sterimol/B4: 8.62988  Sterimol/L: 19.2226 
 
 Surface and Volume Properties
  Accessible surface: 634.092  Positive charged surface: 400.467  Negative charged surface: 233.625  Volume: 352.625
  Hydrophobic surface: 526.059  Hydrophilic surface: 108.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.