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IBS-ZINC05204928

 MMsINC code: MMs01929427
Type: Neutral
Formula: C21H20ClNO5
SMILES:   Clc1cc2c(OC(=O)C=C2c2ccccc2)cc1OC(C(=O)NCCCO)C
InChI:   InChI=1/C21H20ClNO5/c1-13(21(26)23-8-5-9-24)27-19-12-18-16(10-17(19)22)15(11-20(25)28-18)14-6-3-2-4-7-14/h2-4,6-7,10-13,24H,5,8-9H2,1H3,(H,23,26)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.846 g/mol  logS: -5.83217  SlogP: 2.77389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362975  Sterimol/B1: 2.37727  Sterimol/B2: 4.95815  Sterimol/B3: 5.19086
  Sterimol/B4: 5.97638  Sterimol/L: 21.2329 
 
 Surface and Volume Properties
  Accessible surface: 673.579  Positive charged surface: 387.829  Negative charged surface: 285.75  Volume: 362.125
  Hydrophobic surface: 490.319  Hydrophilic surface: 183.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.