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MMsINC code: MMs02549554

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

O(C)c1ccccc1NC(C(O)=O)c1ccc(cc1)C

InChI:

InChI=1/C16H17NO3/c1-11-7-9-12(10-8-11)15(16(18)19)17-13-5-3-4-6-14(13)20-2/h3-10,15,17H,1-2H3,(H,18,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.972 kcal/mol

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

Topological Properties
Globularity: 0.082844	Sterimol/B1: 2.56215	Sterimol/B2: 4.14713	Sterimol/B3: 4.68003
Sterimol/B4: 5.87134	Sterimol/L: 14.9032

Surface and Volume Properties
Accessible surface: 521.429	Positive charged surface: 325.456	Negative charged surface: 195.973	Volume: 269.375
Hydrophobic surface: 431.969	Hydrophilic surface: 89.46

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

MMs02549555
OAKWOOD-ZINC04244847