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MMsINC code: MMs02238463

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

OC(=O)C(CC(C(=O)N)c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H17NO3/c18-16(19)14(12-7-3-1-4-8-12)11-15(17(20)21)13-9-5-2-6-10-13/h1-10,14-15H,11H2,(H2,18,19)(H,20,21)/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9915 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -3.47457	SlogP: 2.514	Reactive groups: 0

Topological Properties
Globularity: 0.183817	Sterimol/B1: 2.83267	Sterimol/B2: 3.89395	Sterimol/B3: 4.08875
Sterimol/B4: 6.10703	Sterimol/L: 14.2191

Surface and Volume Properties
Accessible surface: 508.991	Positive charged surface: 289.107	Negative charged surface: 219.885	Volume: 276.5
Hydrophobic surface: 359.796	Hydrophilic surface: 149.195

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02238464
NCID-ZINC01581034