MMsINC Database Search


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MMsINC code: MMs00075235

Type: Neutral
Formula: C₂₀H₁₉NO₄

SMILES:

O(C(=O)C)c1cc2c(n(c(C)c2C(=O)C)-c2ccc(OC)cc2)cc1

InChI:

InChI=1/C20H19NO4/c1-12-20(13(2)22)18-11-17(25-14(3)23)9-10-19(18)21(12)15-5-7-16(24-4)8-6-15/h5-11H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.592 kcal/mol

Physical Properties
Molecular Weight: 337.375 g/mol	logS: -4.42221	SlogP: 4.07542	Reactive groups: 0

Topological Properties
Globularity: 0.0477626	Sterimol/B1: 2.781	Sterimol/B2: 2.8307	Sterimol/B3: 3.88574
Sterimol/B4: 8.03547	Sterimol/L: 17.4219

Surface and Volume Properties
Accessible surface: 589.098	Positive charged surface: 362.779	Negative charged surface: 220.452	Volume: 326.25
Hydrophobic surface: 500.139	Hydrophilic surface: 88.959

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.