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PUBCHEM-ZINC02021758

 MMsINC code: MMs02856838
Type: Neutral
Formula: C15H24N2O4
SMILES:   O(CC(O)CNC(C)C)c1cc(NC(OCC)=O)ccc1
InChI:   InChI=1/C15H24N2O4/c1-4-20-15(19)17-12-6-5-7-14(8-12)21-10-13(18)9-16-11(2)3/h5-8,11,13,16,18H,4,9-10H2,1-3H3,(H,17,19)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.367 g/mol  logS: -2.2602  SlogP: 1.9927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253533  Sterimol/B1: 2.50127  Sterimol/B2: 3.331  Sterimol/B3: 3.48001
  Sterimol/B4: 8.0366  Sterimol/L: 19.5948 
 
 Surface and Volume Properties
  Accessible surface: 611.753  Positive charged surface: 432.952  Negative charged surface: 178.801  Volume: 300
  Hydrophobic surface: 425.19  Hydrophilic surface: 186.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02856839
PUBCHEM-ZINC02021758