MMsINC Database Search


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MMsINC code: MMs00063882

Type: Neutral
Formula: C₁₉H₁₇NO₄

SMILES:

O(C(=O)C(N1C(=O)c2c(cccc2)C1=O)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C19H17NO4/c1-11-8-9-14(10-12(11)2)24-19(23)13(3)20-17(21)15-6-4-5-7-16(15)18(20)22/h4-10,13H,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5406 kcal/mol

Physical Properties
Molecular Weight: 323.348 g/mol	logS: -5.35028	SlogP: 2.89354	Reactive groups: 0

Topological Properties
Globularity: 0.0999573	Sterimol/B1: 2.46273	Sterimol/B2: 3.78816	Sterimol/B3: 4.51974
Sterimol/B4: 6.87702	Sterimol/L: 16.7214

Surface and Volume Properties
Accessible surface: 570.492	Positive charged surface: 316.977	Negative charged surface: 253.514	Volume: 304.125
Hydrophobic surface: 465.607	Hydrophilic surface: 104.885

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.