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IFLAB-ZINC04568744

 MMsINC code: MMs02059336
Type: Neutral
Formula: C16H22N2O4
SMILES:   O1CCN(CC1)C(CNC(=O)CC)c1cc2OCOc2cc1
InChI:   InChI=1/C16H22N2O4/c1-2-16(19)17-10-13(18-5-7-20-8-6-18)12-3-4-14-15(9-12)22-11-21-14/h3-4,9,13H,2,5-8,10-11H2,1H3,(H,17,19)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.362 g/mol  logS: -1.88461  SlogP: 1.4103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108908  Sterimol/B1: 3.53357  Sterimol/B2: 3.82251  Sterimol/B3: 4.04308
  Sterimol/B4: 9.37761  Sterimol/L: 14.5279 
 
 Surface and Volume Properties
  Accessible surface: 557.431  Positive charged surface: 431.803  Negative charged surface: 125.628  Volume: 296.375
  Hydrophobic surface: 427.606  Hydrophilic surface: 129.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02059337
IFLAB-ZINC04568744