MMsINC Database Search


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MMsINC code: MMs00087549

Type: Neutral
Formula: C₁₆H₁₉NO₃

SMILES:

OC(=O)C1C(CC(=CC1C)C)C(=O)Nc1ccccc1

InChI:

InChI=1/C16H19NO3/c1-10-8-11(2)14(16(19)20)13(9-10)15(18)17-12-6-4-3-5-7-12/h3-8,11,13-14H,9H2,1-2H3,(H,17,18)(H,19,20)/t11-,13+,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9283 kcal/mol

Physical Properties
Molecular Weight: 273.332 g/mol	logS: -2.35989	SlogP: 2.9282	Reactive groups: 0

Topological Properties
Globularity: 0.0805833	Sterimol/B1: 3.4562	Sterimol/B2: 3.79269	Sterimol/B3: 3.95342
Sterimol/B4: 6.84636	Sterimol/L: 14.6974

Surface and Volume Properties
Accessible surface: 508.557	Positive charged surface: 324.48	Negative charged surface: 184.077	Volume: 270.125
Hydrophobic surface: 382.71	Hydrophilic surface: 125.847

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

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

MMs00087550
ASINEX-ZINC00185888