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CHEMDIV-ZINC06738529

 MMsINC code: MMs01006822
Type: Neutral
Formula: C16H22N2O5
SMILES:   O1N=C(CC1C(=O)NC(COC)C)c1cc(OC)ccc1OC
InChI:   InChI=1/C16H22N2O5/c1-10(9-20-2)17-16(19)15-8-13(18-23-15)12-7-11(21-3)5-6-14(12)22-4/h5-7,10,15H,8-9H2,1-4H3,(H,17,19)/t10-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.361 g/mol  logS: -2.69128  SlogP: 1.3479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091436  Sterimol/B1: 2.36864  Sterimol/B2: 5.52564  Sterimol/B3: 6.18227
  Sterimol/B4: 6.31468  Sterimol/L: 15.0946 
 
 Surface and Volume Properties
  Accessible surface: 597.775  Positive charged surface: 471.684  Negative charged surface: 126.091  Volume: 310
  Hydrophobic surface: 487.103  Hydrophilic surface: 110.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.