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ENAMINE-ZINC03370586

 MMsINC code: MMs01401527
Type: Neutral
Formula: C20H24N2O5
SMILES:   O1c2cc(ccc2OC1)CNC(=O)C(NCc1cc(OC)c(OC)cc1)C
InChI:   InChI=1/C20H24N2O5/c1-13(21-10-14-4-6-16(24-2)18(8-14)25-3)20(23)22-11-15-5-7-17-19(9-15)27-12-26-17/h4-9,13,21H,10-12H2,1-3H3,(H,22,23)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.421 g/mol  logS: -3.44892  SlogP: 2.7598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293696  Sterimol/B1: 2.74239  Sterimol/B2: 3.66118  Sterimol/B3: 4.23165
  Sterimol/B4: 5.83522  Sterimol/L: 21.4768 
 
 Surface and Volume Properties
  Accessible surface: 685.715  Positive charged surface: 502.075  Negative charged surface: 183.64  Volume: 357
  Hydrophobic surface: 528.065  Hydrophilic surface: 157.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs01401528
ENAMINE-ZINC03370586