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IBS-ZINC06624611

 MMsINC code: MMs01958741
Type: Neutral
Formula: C20H26ClN3O4
SMILES:   Clc1ccc(cc1)C(CC(=O)N1CCCC1C(O)=O)CNC(=O)C1NCCC1
InChI:   InChI=1/C20H26ClN3O4/c21-15-7-5-13(6-8-15)14(12-23-19(26)16-3-1-9-22-16)11-18(25)24-10-2-4-17(24)20(27)28/h5-8,14,16-17,22H,1-4,9-12H2,(H,23,26)(H,27,28)/t14-,16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.898 g/mol  logS: -3.01737  SlogP: 1.7575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909762  Sterimol/B1: 3.94747  Sterimol/B2: 5.06142  Sterimol/B3: 5.61811
  Sterimol/B4: 6.01443  Sterimol/L: 17.914 
 
 Surface and Volume Properties
  Accessible surface: 683.027  Positive charged surface: 456.206  Negative charged surface: 226.821  Volume: 377.75
  Hydrophobic surface: 523.235  Hydrophilic surface: 159.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.