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CHEMDIV-ZINC06876199

 MMsINC code: MMs01051379
Type: Neutral
Formula: C18H21N3O5
SMILES:   o1nc(cc1-c1cc2OCOc2cc1)COCC(=O)N1CCN(CC1)C
InChI:   InChI=1/C18H21N3O5/c1-20-4-6-21(7-5-20)18(22)11-23-10-14-9-16(26-19-14)13-2-3-15-17(8-13)25-12-24-15/h2-3,8-9H,4-7,10-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.382 g/mol  logS: -2.76394  SlogP: 1.6273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184075  Sterimol/B1: 2.51554  Sterimol/B2: 3.5502  Sterimol/B3: 4.33545
  Sterimol/B4: 5.90407  Sterimol/L: 21.3858 
 
 Surface and Volume Properties
  Accessible surface: 629.336  Positive charged surface: 467.85  Negative charged surface: 161.487  Volume: 329.875
  Hydrophobic surface: 499.642  Hydrophilic surface: 129.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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


MMs01051380
CHEMDIV-ZINC06876199