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ENAMINE-ZINC06862699

 MMsINC code: MMs01707501
Type: Neutral
Formula: C20H25ClN2O4
SMILES:   Clc1cc(cc(OC)c1OC)C(=O)NCC(N1CCCCC1)c1occc1
InChI:   InChI=1/C20H25ClN2O4/c1-25-18-12-14(11-15(21)19(18)26-2)20(24)22-13-16(17-7-6-10-27-17)23-8-4-3-5-9-23/h6-7,10-12,16H,3-5,8-9,13H2,1-2H3,(H,22,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.883 g/mol  logS: -4.53757  SlogP: 4.0027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772995  Sterimol/B1: 2.24199  Sterimol/B2: 3.28198  Sterimol/B3: 5.18785
  Sterimol/B4: 7.8646  Sterimol/L: 16.8798 
 
 Surface and Volume Properties
  Accessible surface: 664.874  Positive charged surface: 453.716  Negative charged surface: 211.158  Volume: 370.25
  Hydrophobic surface: 612.415  Hydrophilic surface: 52.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01707502
ENAMINE-ZINC06862699