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CHEMBLOCK-ZINC02870100

 MMsINC code: MMs00534014
Type: Neutral
Formula: C20H25NO4
SMILES:   O(CCNC(=O)c1ccc(OCCCC)cc1)c1cc(OC)ccc1
InChI:   InChI=1/C20H25NO4/c1-3-4-13-24-17-10-8-16(9-11-17)20(22)21-12-14-25-19-7-5-6-18(15-19)23-2/h5-11,15H,3-4,12-14H2,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.423 g/mol  logS: -4.52069  SlogP: 3.6829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318284  Sterimol/B1: 3.27987  Sterimol/B2: 3.45542  Sterimol/B3: 3.64531
  Sterimol/B4: 9.13703  Sterimol/L: 19.2928 
 
 Surface and Volume Properties
  Accessible surface: 681.439  Positive charged surface: 475.754  Negative charged surface: 205.684  Volume: 347.375
  Hydrophobic surface: 595.886  Hydrophilic surface: 85.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.