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MMsINC code: MMs00791598

Type: Neutral
Formula: C₁₇H₁₇NO₆

SMILES:

O(C)c1cc(ccc1OC)CC(=O)Nc1ccc(O)cc1C(O)=O

InChI:

InChI=1/C17H17NO6/c1-23-14-6-3-10(7-15(14)24-2)8-16(20)18-13-5-4-11(19)9-12(13)17(21)22/h3-7,9,19H,8H2,1-2H3,(H,18,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.102 kcal/mol

Physical Properties
Molecular Weight: 331.324 g/mol	logS: -3.12455	SlogP: 2.28877	Reactive groups: 0

Topological Properties
Globularity: 0.125894	Sterimol/B1: 2.29084	Sterimol/B2: 2.97031	Sterimol/B3: 5.88077
Sterimol/B4: 6.33021	Sterimol/L: 16.136

Surface and Volume Properties
Accessible surface: 586.446	Positive charged surface: 417.332	Negative charged surface: 169.114	Volume: 300.5
Hydrophobic surface: 401.84	Hydrophilic surface: 184.606

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs00791599
CHEMBRIDGE-ZINC04819567