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PUBCHEM-ZINC03680328

 MMsINC code: MMs03040973
Type: Neutral
Formula: C16H26N2O3
SMILES:   O(CC)c1cc(ccc1OCC)C(O)CN1CCNCC1
InChI:   InChI=1/C16H26N2O3/c1-3-20-15-6-5-13(11-16(15)21-4-2)14(19)12-18-9-7-17-8-10-18/h5-6,11,14,17,19H,3-4,7-10,12H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.395 g/mol  logS: -1.72475  SlogP: 1.5181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495124  Sterimol/B1: 2.47101  Sterimol/B2: 2.93147  Sterimol/B3: 4.25682
  Sterimol/B4: 8.38969  Sterimol/L: 16.4982 
 
 Surface and Volume Properties
  Accessible surface: 592.148  Positive charged surface: 469.684  Negative charged surface: 122.464  Volume: 304
  Hydrophobic surface: 465.882  Hydrophilic surface: 126.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03040974
PUBCHEM-ZINC03680328