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CHEMBRIDGE-ZINC03864490

 MMsINC code: MMs00755016
Type: Neutral
Formula: C16H25NO3
SMILES:   O1C(CN(CC1C)CC(O)COCc1ccccc1)C
InChI:   InChI=1/C16H25NO3/c1-13-8-17(9-14(2)20-13)10-16(18)12-19-11-15-6-4-3-5-7-15/h3-7,13-14,16,18H,8-12H2,1-2H3/t13-,14-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.38 g/mol  logS: -2.14233  SlogP: 1.9397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746713  Sterimol/B1: 2.26321  Sterimol/B2: 2.80576  Sterimol/B3: 5.0333
  Sterimol/B4: 5.93338  Sterimol/L: 16.5083 
 
 Surface and Volume Properties
  Accessible surface: 567.83  Positive charged surface: 412.087  Negative charged surface: 155.743  Volume: 292.625
  Hydrophobic surface: 464.011  Hydrophilic surface: 103.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00755017
CHEMBRIDGE-ZINC03864490