MMsINC Database Search


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MMsINC code: MMs01513999

Type: Neutral
Formula: C₂₀H₁₉NO₃

SMILES:

O(C(=O)c1ccc(cc1)CC)CC(=O)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C20H19NO3/c1-3-14-8-10-15(11-9-14)20(23)24-12-18(22)19-13(2)21-17-7-5-4-6-16(17)19/h4-11,21H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5136 kcal/mol

Physical Properties
Molecular Weight: 321.376 g/mol	logS: -5.45829	SlogP: 4.07839	Reactive groups: 0

Topological Properties
Globularity: 0.0425372	Sterimol/B1: 3.03087	Sterimol/B2: 4.61051	Sterimol/B3: 4.72129
Sterimol/B4: 5.79763	Sterimol/L: 19.2399

Surface and Volume Properties
Accessible surface: 608.81	Positive charged surface: 344.536	Negative charged surface: 259.14	Volume: 320.375
Hydrophobic surface: 489.362	Hydrophilic surface: 119.448

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.