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MMsINC code: MMs00793764

Type: Neutral
Formula: C₁₈H₁₇NO₆

SMILES:

O(CC(=O)Nc1ccc(OC(=O)C)cc1C(O)=O)c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.139 kcal/mol

Physical Properties
Molecular Weight: 343.335 g/mol	logS: -3.91508	SlogP: 2.63602	Reactive groups: 0

Topological Properties
Globularity: 0.0247192	Sterimol/B1: 2.02365	Sterimol/B2: 2.80867	Sterimol/B3: 3.68529
Sterimol/B4: 8.3299	Sterimol/L: 19.1563

Surface and Volume Properties
Accessible surface: 604.568	Positive charged surface: 360.911	Negative charged surface: 243.656	Volume: 311.125
Hydrophobic surface: 438.897	Hydrophilic surface: 165.671

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

MMs00793765
CHEMBRIDGE-ZINC04824134