MMsINC Database Search


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MMsINC code: MMs01368256

Type: Neutral
Formula: C₂₀H₁₉NO₃

SMILES:

O(C(=O)c1cc(C)c(cc1)C)CC(=O)c1c2c([nH]c1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5967 kcal/mol

Physical Properties
Molecular Weight: 321.376 g/mol	logS: -5.41699	SlogP: 4.13286	Reactive groups: 0

Topological Properties
Globularity: 0.0564525	Sterimol/B1: 2.92228	Sterimol/B2: 5.00333	Sterimol/B3: 5.26885
Sterimol/B4: 5.48564	Sterimol/L: 18.109

Surface and Volume Properties
Accessible surface: 601.41	Positive charged surface: 335.477	Negative charged surface: 260.928	Volume: 318
Hydrophobic surface: 504.954	Hydrophilic surface: 96.456

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.