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IBS-ZINC02103444

 MMsINC code: MMs01785603
Type: Ionized
Formula: C21H17ClNO6-
SMILES:   Clc1ccc(cc1)CC(NC(=O)CC=1C(Oc2c(ccc(O)c2)C=1C)=O)C(=O)[O-]
InChI:   InChI=1/C21H18ClNO6/c1-11-15-7-6-14(24)9-18(15)29-21(28)16(11)10-19(25)23-17(20(26)27)8-12-2-4-13(22)5-3-12/h2-7,9,17,24H,8,10H2,1H3,(H,23,25)(H,26,27)/p-1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.821 g/mol  logS: -5.62348  SlogP: 1.60557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254627  Sterimol/B1: 2.69261  Sterimol/B2: 3.14558  Sterimol/B3: 6.13003
  Sterimol/B4: 6.84128  Sterimol/L: 15.4497 
 
 Surface and Volume Properties
  Accessible surface: 554.647  Positive charged surface: 283.288  Negative charged surface: 271.359  Volume: 363
  Hydrophobic surface: 356.766  Hydrophilic surface: 197.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01785602
IBS-ZINC02103444