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PUBCHEM-ZINC05760453

 MMsINC code: MMs03373868
Type: Neutral
Formula: C16H21NO3
SMILES:   O(CC(O)CNC(C)C)c1c2c(cccc2)c(O)cc1
InChI:   InChI=1/C16H21NO3/c1-11(2)17-9-12(18)10-20-16-8-7-15(19)13-5-3-4-6-14(13)16/h3-8,11-12,17-19H,9-10H2,1-2H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.348 g/mol  logS: -3.17001  SlogP: 2.2831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347484  Sterimol/B1: 2.73837  Sterimol/B2: 4.11147  Sterimol/B3: 4.39631
  Sterimol/B4: 5.5458  Sterimol/L: 16.9008 
 
 Surface and Volume Properties
  Accessible surface: 548.342  Positive charged surface: 360.697  Negative charged surface: 177.789  Volume: 279.625
  Hydrophobic surface: 408.258  Hydrophilic surface: 140.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03373869
PUBCHEM-ZINC05760453