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ENAMINE-ZINC03278308

 MMsINC code: MMs01346507
Type: Neutral
Formula: C16H27NO4
SMILES:   OC(CN(C(CCc1ccccc1)C)CC(O)CO)CO
InChI:   InChI=1/C16H27NO4/c1-13(7-8-14-5-3-2-4-6-14)17(9-15(20)11-18)10-16(21)12-19/h2-6,13,15-16,18-21H,7-12H2,1H3/t13-,15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.395 g/mol  logS: -1.03662  SlogP: 0.01607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140724  Sterimol/B1: 2.09036  Sterimol/B2: 3.65481  Sterimol/B3: 6.05305
  Sterimol/B4: 7.87244  Sterimol/L: 15.1229 
 
 Surface and Volume Properties
  Accessible surface: 558.728  Positive charged surface: 387.873  Negative charged surface: 170.856  Volume: 306
  Hydrophobic surface: 375.759  Hydrophilic surface: 182.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01346508
ENAMINE-ZINC03278308