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PUBCHEM-ZINC06202198

 MMsINC code: MMs03609766
Type: Neutral
Formula: C16H23NO4
SMILES:   O1C2OC(OC2C(N(Cc2ccccc2)C)C1CO)(C)C
InChI:   InChI=1/C16H23NO4/c1-16(2)20-14-13(12(10-18)19-15(14)21-16)17(3)9-11-7-5-4-6-8-11/h4-8,12-15,18H,9-10H2,1-3H3/t12-,13-,14-,15+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.363 g/mol  logS: -2.3705  SlogP: 1.6221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181165  Sterimol/B1: 3.45703  Sterimol/B2: 3.58005  Sterimol/B3: 4.64141
  Sterimol/B4: 8.30536  Sterimol/L: 13.8793 
 
 Surface and Volume Properties
  Accessible surface: 525.401  Positive charged surface: 365.064  Negative charged surface: 160.337  Volume: 290.5
  Hydrophobic surface: 390.463  Hydrophilic surface: 134.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.