MMsINC Database Search


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MMsINC code: MMs01365775

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

o1cccc1Cn1c(C)c(cc1C)C(=O)COC(=O)c1ccncc1

InChI:

InChI=1/C19H18N2O4/c1-13-10-17(14(2)21(13)11-16-4-3-9-24-16)18(22)12-25-19(23)15-5-7-20-8-6-15/h3-10H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6583 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -3.0912	SlogP: 3.44734	Reactive groups: 0

Topological Properties
Globularity: 0.0513139	Sterimol/B1: 2.40273	Sterimol/B2: 3.48002	Sterimol/B3: 4.63811
Sterimol/B4: 7.17714	Sterimol/L: 18.4022

Surface and Volume Properties
Accessible surface: 601.834	Positive charged surface: 364.115	Negative charged surface: 237.719	Volume: 322.875
Hydrophobic surface: 496.25	Hydrophilic surface: 105.584

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.