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NCID-ZINC01576317

 MMsINC code: MMs02234898
Type: Neutral
Formula: C21H23Cl2NO5
SMILES:   Clc1cccc(Cl)c1COc1ccc(cc1)CC(NC(OC(C)(C)C)=O)C(O)=O
InChI:   InChI=1/C21H23Cl2NO5/c1-21(2,3)29-20(27)24-18(19(25)26)11-13-7-9-14(10-8-13)28-12-15-16(22)5-4-6-17(15)23/h4-10,18H,11-12H2,1-3H3,(H,24,27)(H,25,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.323 g/mol  logS: -5.93363  SlogP: 5.35917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588434  Sterimol/B1: 2.53523  Sterimol/B2: 3.24705  Sterimol/B3: 4.60534
  Sterimol/B4: 8.61395  Sterimol/L: 17.5065 
 
 Surface and Volume Properties
  Accessible surface: 717.336  Positive charged surface: 367.473  Negative charged surface: 349.863  Volume: 392.625
  Hydrophobic surface: 541.835  Hydrophilic surface: 175.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02234899
NCID-ZINC01576317