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NCID-ZINC01634486

 MMsINC code: MMs02278491
Type: Neutral
Formula: C16H19NO4
SMILES:   O1c2c(OC1)cc1c(C3C4N(CCC4CC(O)C3O)C1)c2
InChI:   InChI=1/C16H19NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h4-5,8,11,14-16,18-19H,1-3,6-7H2/t8-,11+,14-,15+,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.331 g/mol  logS: -1.64233  SlogP: 1.0949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672482  Sterimol/B1: 3.02224  Sterimol/B2: 3.12542  Sterimol/B3: 3.47686
  Sterimol/B4: 6.64758  Sterimol/L: 13.6421 
 
 Surface and Volume Properties
  Accessible surface: 480.356  Positive charged surface: 374.416  Negative charged surface: 105.939  Volume: 264.125
  Hydrophobic surface: 340.115  Hydrophilic surface: 140.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs02278492
NCID-ZINC01634486