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MMsINC code: MMs00811785

Type: Neutral
Formula: C₁₈H₁₇NO₆

SMILES:

O(C(=O)C)c1cc(C(O)=O)c(NC(=O)Cc2ccc(OC)cc2)cc1

InChI:

InChI=1/C18H17NO6/c1-11(20)25-14-7-8-16(15(10-14)18(22)23)19-17(21)9-12-3-5-13(24-2)6-4-12/h3-8,10H,9H2,1-2H3,(H,19,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8135 kcal/mol

Physical Properties
Molecular Weight: 343.335 g/mol	logS: -3.78964	SlogP: 2.49987	Reactive groups: 0

Topological Properties
Globularity: 0.0368055	Sterimol/B1: 2.28011	Sterimol/B2: 3.57734	Sterimol/B3: 3.68617
Sterimol/B4: 8.45606	Sterimol/L: 18.6145

Surface and Volume Properties
Accessible surface: 605.375	Positive charged surface: 390.576	Negative charged surface: 214.8	Volume: 312.875
Hydrophobic surface: 438.666	Hydrophilic surface: 166.709

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

MMs00811786
CHEMBRIDGE-ZINC04919464