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MMsINC code: MMs02549564

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

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

InChI:

InChI=1/C16H17NO3/c1-11-3-5-12(6-4-11)15(16(18)19)17-13-7-9-14(20-2)10-8-13/h3-10,15,17H,1-2H3,(H,18,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9652 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -3.46938	SlogP: 3.33692	Reactive groups: 0

Topological Properties
Globularity: 0.0726254	Sterimol/B1: 2.50549	Sterimol/B2: 3.81684	Sterimol/B3: 4.81313
Sterimol/B4: 5.16472	Sterimol/L: 17.0255

Surface and Volume Properties
Accessible surface: 524.604	Positive charged surface: 323.653	Negative charged surface: 200.951	Volume: 268.625
Hydrophobic surface: 425.442	Hydrophilic surface: 99.162

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

MMs02549565
OAKWOOD-ZINC04244855