MMsINC Database Search


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MMsINC code: MMs00092416

Type: Neutral
Formula: C₂₀H₁₉NO₄

SMILES:

O(C)c1ccc(cc1)C(OCC(=O)n1c2c(cccc2)c(C)c1C)=O

InChI:

InChI=1/C20H19NO4/c1-13-14(2)21(18-7-5-4-6-17(13)18)19(22)12-25-20(23)15-8-10-16(24-3)11-9-15/h4-11H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.844 kcal/mol

Physical Properties
Molecular Weight: 337.375 g/mol	logS: -4.65641	SlogP: 3.76394	Reactive groups: 0

Topological Properties
Globularity: 0.00640352	Sterimol/B1: 2.51191	Sterimol/B2: 2.51795	Sterimol/B3: 3.15427
Sterimol/B4: 7.46402	Sterimol/L: 18.5949

Surface and Volume Properties
Accessible surface: 606.856	Positive charged surface: 363.665	Negative charged surface: 237.386	Volume: 327.625
Hydrophobic surface: 522.05	Hydrophilic surface: 84.806

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.