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NCID-ZINC01655951

 MMsINC code: MMs02294484
Type: Neutral
Formula: C18H17Cl2NO5
SMILES:   Clc1cc(Cl)ccc1OC(C(=O)NC(Cc1ccc(O)cc1)C(O)=O)C
InChI:   InChI=1/C18H17Cl2NO5/c1-10(26-16-7-4-12(19)9-14(16)20)17(23)21-15(18(24)25)8-11-2-5-13(22)6-3-11/h2-7,9-10,15,22H,8H2,1H3,(H,21,23)(H,24,25)/t10-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.242 g/mol  logS: -4.86688  SlogP: 3.27837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116326  Sterimol/B1: 2.2354  Sterimol/B2: 4.02246  Sterimol/B3: 6.40069
  Sterimol/B4: 8.40328  Sterimol/L: 15.2567 
 
 Surface and Volume Properties
  Accessible surface: 635.42  Positive charged surface: 297.737  Negative charged surface: 337.683  Volume: 340.5
  Hydrophobic surface: 453.778  Hydrophilic surface: 181.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02294485
NCID-ZINC01655951