MMsINC Database Search


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MMsINC code: MMs00799073

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

O(C(=O)c1ccc(NC(=O)c2ccc(cc2)CC)cc1)C

InChI:

InChI=1/C17H17NO3/c1-3-12-4-6-13(7-5-12)16(19)18-15-10-8-14(9-11-15)17(20)21-2/h4-11H,3H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3227 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -4.72574	SlogP: 3.28787	Reactive groups: 0

Topological Properties
Globularity: 0.0187589	Sterimol/B1: 2.24351	Sterimol/B2: 3.71476	Sterimol/B3: 3.7741
Sterimol/B4: 3.91792	Sterimol/L: 19.5404

Surface and Volume Properties
Accessible surface: 552.072	Positive charged surface: 348.81	Negative charged surface: 203.262	Volume: 280.25
Hydrophobic surface: 449.887	Hydrophilic surface: 102.185

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.