MMsINC Database Search


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MMsINC code: MMs01584153

Type: Neutral
Formula: C₁₉H₂₃NO₅

SMILES:

Oc1cc(ccc1)C(OCC(=O)c1cc(n(CCCOC)c1C)C)=O

InChI:

InChI=1/C19H23NO5/c1-13-10-17(14(2)20(13)8-5-9-24-3)18(22)12-25-19(23)15-6-4-7-16(21)11-15/h4,6-7,10-11,21H,5,8-9,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4362 kcal/mol

Physical Properties
Molecular Weight: 345.395 g/mol	logS: -2.81233	SlogP: 3.15314	Reactive groups: 0

Topological Properties
Globularity: 0.0242013	Sterimol/B1: 2.36902	Sterimol/B2: 3.28658	Sterimol/B3: 4.06689
Sterimol/B4: 7.5774	Sterimol/L: 21.2446

Surface and Volume Properties
Accessible surface: 651.407	Positive charged surface: 436.505	Negative charged surface: 214.902	Volume: 342
Hydrophobic surface: 515.109	Hydrophilic surface: 136.298

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.