MMsINC Database Search


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MMsINC code: MMs03233273

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

O(C)c1ccc(cc1)C(O)(c1ccccc1)c1[nH]cnc1

InChI:

InChI=1/C17H16N2O2/c1-21-15-9-7-14(8-10-15)17(20,16-11-18-12-19-16)13-5-3-2-4-6-13/h2-12,20H,1H3,(H,18,19)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1221 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -3.49922	SlogP: 3.014	Reactive groups: 0

Topological Properties
Globularity: 0.207704	Sterimol/B1: 3.90777	Sterimol/B2: 4.04987	Sterimol/B3: 4.43203
Sterimol/B4: 6.5598	Sterimol/L: 13.4836

Surface and Volume Properties
Accessible surface: 506.869	Positive charged surface: 340.162	Negative charged surface: 166.707	Volume: 271.25
Hydrophobic surface: 431.346	Hydrophilic surface: 75.523

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.