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MMsINC code: MMs03039091

Type: Neutral
Formula: C₁₆H₁₇NO₄

SMILES:

O(Cc1ccc(OC)cc1)c1ccc(cc1)C(N)C(O)=O

InChI:

InChI=1/C16H17NO4/c1-20-13-6-2-11(3-7-13)10-21-14-8-4-12(5-9-14)15(17)16(18)19/h2-9,15H,10,17H2,1H3,(H,18,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6838 kcal/mol

Physical Properties
Molecular Weight: 287.315 g/mol	logS: -2.9143	SlogP: 2.7205	Reactive groups: 0

Topological Properties
Globularity: 0.0507118	Sterimol/B1: 3.35067	Sterimol/B2: 3.52725	Sterimol/B3: 3.64271
Sterimol/B4: 4.48155	Sterimol/L: 17.8383

Surface and Volume Properties
Accessible surface: 550.732	Positive charged surface: 351.13	Negative charged surface: 199.602	Volume: 275.875
Hydrophobic surface: 387.265	Hydrophilic surface: 163.467

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs03039092
PUBCHEM-ZINC03676954