MMsINC Database Search


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MMsINC code: MMs02604619

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O1c2c(cc(cc2C)C)C(=O)c2cc(C(OC(C)C)=O)c(nc12)C

InChI:

InChI=1/C19H19NO4/c1-9(2)23-19(22)13-8-15-16(21)14-7-10(3)6-11(4)17(14)24-18(15)20-12(13)5/h6-9H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8929 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -5.04369	SlogP: 3.90876	Reactive groups: 0

Topological Properties
Globularity: 0.0235558	Sterimol/B1: 2.38059	Sterimol/B2: 3.07491	Sterimol/B3: 3.44985
Sterimol/B4: 8.06141	Sterimol/L: 17.0819

Surface and Volume Properties
Accessible surface: 585.043	Positive charged surface: 375.386	Negative charged surface: 209.657	Volume: 312.625
Hydrophobic surface: 463.704	Hydrophilic surface: 121.339

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.