MMsINC Database Search


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MMsINC code: MMs01496967

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

o1cccc1Cn1c(C)c(cc1C)C(=O)COC(=O)c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4939 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -3.24412	SlogP: 3.44734	Reactive groups: 0

Topological Properties
Globularity: 0.0487029	Sterimol/B1: 2.40776	Sterimol/B2: 3.54436	Sterimol/B3: 4.61809
Sterimol/B4: 7.11741	Sterimol/L: 18.5055

Surface and Volume Properties
Accessible surface: 608.412	Positive charged surface: 351.206	Negative charged surface: 257.206	Volume: 324.5
Hydrophobic surface: 496.87	Hydrophilic surface: 111.542

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.