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ANALYTICONDISCOVERY-ZINC04236508

 MMsINC code: MMs00032383
Type: Neutral
Formula: C16H22N2O4
SMILES:   O1C2C(OCC2OC(=O)NCC)C(NCc2ccccc2)C1
InChI:   InChI=1/C16H22N2O4/c1-2-17-16(19)22-13-10-21-14-12(9-20-15(13)14)18-8-11-6-4-3-5-7-11/h3-7,12-15,18H,2,8-10H2,1H3,(H,17,19)/t12-,13+,14+,15+/m0/s1

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Potential Energy
Epot(MMFF94)=66.4706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.362 g/mol  logS: -2.28494  SlogP: 1.3235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352319  Sterimol/B1: 2.50285  Sterimol/B2: 2.76705  Sterimol/B3: 4.28173
  Sterimol/B4: 5.74737  Sterimol/L: 20.1031 
 
 Surface and Volume Properties
  Accessible surface: 589.951  Positive charged surface: 430.771  Negative charged surface: 159.181  Volume: 298.375
  Hydrophobic surface: 464.344  Hydrophilic surface: 125.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00032384
ANALYTICONDISCOVERY-ZINC04236508