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PUBCHEM-ZINC03640297

 MMsINC code: MMs03030977
Type: Neutral
Formula: C16H24N2O4
SMILES:   O(C(=O)C(N1CCN(CC1)C)C)c1c(OC)cccc1OC
InChI:   InChI=1/C16H24N2O4/c1-12(18-10-8-17(2)9-11-18)16(19)22-15-13(20-3)6-5-7-14(15)21-4/h5-7,12H,8-11H2,1-4H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.378 g/mol  logS: -2.10363  SlogP: 1.2451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117544  Sterimol/B1: 2.15861  Sterimol/B2: 3.76811  Sterimol/B3: 5.55775
  Sterimol/B4: 7.75947  Sterimol/L: 15.3762 
 
 Surface and Volume Properties
  Accessible surface: 571.546  Positive charged surface: 481.451  Negative charged surface: 90.0951  Volume: 305.75
  Hydrophobic surface: 524.491  Hydrophilic surface: 47.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03030978
PUBCHEM-ZINC03640297