MMsINC Database Search


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MMsINC code: MMs03028439

Type: Neutral
Formula: C₁₉H₁₅NO₄

SMILES:

O1C(=NC2(CC2c2ccc(OC(=O)C)cc2)C1=O)c1ccccc1

InChI:

InChI=1/C19H15NO4/c1-12(21)23-15-9-7-13(8-10-15)16-11-19(16)18(22)24-17(20-19)14-5-3-2-4-6-14/h2-10,16H,11H2,1H3/t16-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.386 kcal/mol

Physical Properties
Molecular Weight: 321.332 g/mol	logS: -5.1258	SlogP: 2.8416	Reactive groups: 0

Topological Properties
Globularity: 0.057675	Sterimol/B1: 3.0706	Sterimol/B2: 3.61075	Sterimol/B3: 3.8564
Sterimol/B4: 6	Sterimol/L: 19.1127

Surface and Volume Properties
Accessible surface: 572.206	Positive charged surface: 318.95	Negative charged surface: 253.256	Volume: 303.875
Hydrophobic surface: 450.083	Hydrophilic surface: 122.123

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.