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PUBCHEM-ZINC04102428

 MMsINC code: MMs03091909
Type: Neutral
Formula: C17H19NO5
SMILES:   O1C2C(C3N(CCC3=CC2O)C)c2c(cc(OC)c(O)c2)C1=O
InChI:   InChI=1/C17H19NO5/c1-18-4-3-8-5-12(20)16-14(15(8)18)9-6-11(19)13(22-2)7-10(9)17(21)23-16/h5-7,12,14-16,19-20H,3-4H2,1-2H3/t12-,14-,15+,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.341 g/mol  logS: -1.90383  SlogP: 1.0284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109521  Sterimol/B1: 2.5374  Sterimol/B2: 2.70359  Sterimol/B3: 4.54577
  Sterimol/B4: 8.0759  Sterimol/L: 14.2792 
 
 Surface and Volume Properties
  Accessible surface: 514.429  Positive charged surface: 380.028  Negative charged surface: 134.401  Volume: 286.125
  Hydrophobic surface: 333.737  Hydrophilic surface: 180.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03091910
PUBCHEM-ZINC04102428