MMsINC Database Search


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MMsINC code: MMs01513941

Type: Neutral
Formula: C₁₉H₁₇NO₃

SMILES:

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

InChI:

InChI=1/C19H17NO3/c1-12-7-9-14(10-8-12)19(22)23-11-17(21)18-13(2)20-16-6-4-3-5-15(16)18/h3-10,20H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3899 kcal/mol

Physical Properties
Molecular Weight: 307.349 g/mol	logS: -4.94307	SlogP: 3.82444	Reactive groups: 0

Topological Properties
Globularity: 0.0484425	Sterimol/B1: 3.04676	Sterimol/B2: 4.73056	Sterimol/B3: 4.84849
Sterimol/B4: 5.61107	Sterimol/L: 18.0686

Surface and Volume Properties
Accessible surface: 580.794	Positive charged surface: 317.454	Negative charged surface: 257.784	Volume: 301.875
Hydrophobic surface: 485.035	Hydrophilic surface: 95.759

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.