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MMsINC code: MMs00772666

Type: Ionized
Formula: C₁₇H₁₃NO₇-2

SMILES:

O(CC(=O)Nc1cc(cc(c1)C(=O)[O-])C(=O)[O-])c1cc(OC)ccc1

InChI:

InChI=1/C17H15NO7/c1-24-13-3-2-4-14(8-13)25-9-15(19)18-12-6-10(16(20)21)5-11(7-12)17(22)23/h2-8H,9H2,1H3,(H,18,19)(H,20,21)(H,22,23)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5998 kcal/mol

Physical Properties
Molecular Weight: 343.291 g/mol	logS: -3.94177	SlogP: -0.5603	Reactive groups: 0

Topological Properties
Globularity: 0.00344684	Sterimol/B1: 2.38952	Sterimol/B2: 2.41246	Sterimol/B3: 4.50572
Sterimol/B4: 6.23705	Sterimol/L: 19.1977

Surface and Volume Properties
Accessible surface: 601.203	Positive charged surface: 308.084	Negative charged surface: 293.119	Volume: 301
Hydrophobic surface: 356.141	Hydrophilic surface: 245.062

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 4	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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Parent related molecule:

MMs00772665
CHEMBRIDGE-ZINC04600262