MMsINC Database Search


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MMsINC code: MMs00092935

Type: Neutral
Formula: C₁₉H₁₇NO₄

SMILES:

o1cccc1C(NC(=O)C)c1c2c(ccc1OC(=O)C)cccc2

InChI:

InChI=1/C19H17NO4/c1-12(21)20-19(17-8-5-11-23-17)18-15-7-4-3-6-14(15)9-10-16(18)24-13(2)22/h3-11,19H,1-2H3,(H,20,21)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.347 kcal/mol

Physical Properties
Molecular Weight: 323.348 g/mol	logS: -5.28924	SlogP: 3.6791	Reactive groups: 0

Topological Properties
Globularity: 0.120818	Sterimol/B1: 2.39877	Sterimol/B2: 2.43307	Sterimol/B3: 5.07544
Sterimol/B4: 8.47177	Sterimol/L: 13.2236

Surface and Volume Properties
Accessible surface: 515.949	Positive charged surface: 292.503	Negative charged surface: 216.551	Volume: 301.75
Hydrophobic surface: 453.982	Hydrophilic surface: 61.967

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.