MMsINC Database Search


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MMsINC code: MMs03234231

Type: Neutral
Formula: C₁₉H₁₇NO₃

SMILES:

O=C1c2c(cccc2NC(=O)CC(C)C)C(=O)c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6594 kcal/mol

Physical Properties
Molecular Weight: 307.349 g/mol	logS: -5.32666	SlogP: 3.4466	Reactive groups: 0

Topological Properties
Globularity: 0.0361398	Sterimol/B1: 2.65414	Sterimol/B2: 3.73246	Sterimol/B3: 3.78822
Sterimol/B4: 7.35054	Sterimol/L: 16.5031

Surface and Volume Properties
Accessible surface: 538.851	Positive charged surface: 326.557	Negative charged surface: 212.294	Volume: 295
Hydrophobic surface: 411.18	Hydrophilic surface: 127.671

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.