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IBS-ZINC02115425

 MMsINC code: MMs01788601
Type: Neutral
Formula: C21H18ClNO6
SMILES:   Clc1cc2c(OC(=O)C(CCC(=O)NC(C(O)=O)c3ccccc3)=C2C)cc1O
InChI:   InChI=1/C21H18ClNO6/c1-11-13(21(28)29-17-10-16(24)15(22)9-14(11)17)7-8-18(25)23-19(20(26)27)12-5-3-2-4-6-12/h2-6,9-10,19,24H,7-8H2,1H3,(H,23,25)(H,26,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.829 g/mol  logS: -5.18348  SlogP: 3.5559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579713  Sterimol/B1: 2.92287  Sterimol/B2: 3.92761  Sterimol/B3: 4.29705
  Sterimol/B4: 6.20135  Sterimol/L: 19.4997 
 
 Surface and Volume Properties
  Accessible surface: 660.984  Positive charged surface: 331.137  Negative charged surface: 329.847  Volume: 359.375
  Hydrophobic surface: 445.768  Hydrophilic surface: 215.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01788602
IBS-ZINC02115425