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ASINEX-ZINC04731717

 MMsINC code: MMs00367042
Type: Neutral
Formula: C15H19ClN2O3
SMILES:   Clc1ccc(NC(=O)C2CC(=O)N(C2)C(COC)C)cc1
InChI:   InChI=1/C15H19ClN2O3/c1-10(9-21-2)18-8-11(7-14(18)19)15(20)17-13-5-3-12(16)4-6-13/h3-6,10-11H,7-9H2,1-2H3,(H,17,20)/t10-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.781 g/mol  logS: -2.64493  SlogP: 2.1619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788473  Sterimol/B1: 2.31613  Sterimol/B2: 3.41022  Sterimol/B3: 4.36986
  Sterimol/B4: 6.30238  Sterimol/L: 16.8351 
 
 Surface and Volume Properties
  Accessible surface: 547.513  Positive charged surface: 358.288  Negative charged surface: 189.226  Volume: 290.375
  Hydrophobic surface: 476.106  Hydrophilic surface: 71.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.