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IFLAB-ZINC04941496

 MMsINC code: MMs02068678
Type: Neutral
Formula: C18H24N2O4
SMILES:   O1C(COC12CCCC2)CNC(=O)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C18H24N2O4/c1-13(14-7-3-2-4-8-14)20-17(22)16(21)19-11-15-12-23-18(24-15)9-5-6-10-18/h2-4,7-8,13,15H,5-6,9-12H2,1H3,(H,19,21)(H,20,22)/t13-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.4 g/mol  logS: -3.47679  SlogP: 1.7612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435235  Sterimol/B1: 2.25943  Sterimol/B2: 2.42518  Sterimol/B3: 4.49148
  Sterimol/B4: 6.61523  Sterimol/L: 19.3159 
 
 Surface and Volume Properties
  Accessible surface: 632.556  Positive charged surface: 423.658  Negative charged surface: 208.898  Volume: 325.375
  Hydrophobic surface: 506.828  Hydrophilic surface: 125.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.