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NCID-ZINC01616169

 MMsINC code: MMs02265723
Type: Neutral
Formula: C18H19NO5
SMILES:   O1c2c(OC1)cc1c(C3C4N(CCC4=CC(O)C3OC(=O)C)C1)c2
InChI:   InChI=1/C18H19NO5/c1-9(20)24-18-13(21)4-10-2-3-19-7-11-5-14-15(23-8-22-14)6-12(11)16(18)17(10)19/h4-6,13,16-18,21H,2-3,7-8H2,1H3/t13-,16-,17+,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.352 g/mol  logS: -2.17786  SlogP: 1.5858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178177  Sterimol/B1: 2.16797  Sterimol/B2: 2.48461  Sterimol/B3: 5.94019
  Sterimol/B4: 9.02866  Sterimol/L: 13.5227 
 
 Surface and Volume Properties
  Accessible surface: 532.977  Positive charged surface: 380.19  Negative charged surface: 152.787  Volume: 295.375
  Hydrophobic surface: 386.202  Hydrophilic surface: 146.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02265724
NCID-ZINC01616169