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MMsINC code: MMs00811786

Type: Ionized
Formula: C₁₈H₁₆NO₆-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6705 kcal/mol

Physical Properties
Molecular Weight: 342.327 g/mol	logS: -4.05009	SlogP: 1.16517	Reactive groups: 0

Topological Properties
Globularity: 0.03396	Sterimol/B1: 2.34681	Sterimol/B2: 3.32824	Sterimol/B3: 3.77285
Sterimol/B4: 7.33311	Sterimol/L: 19.7841

Surface and Volume Properties
Accessible surface: 606.019	Positive charged surface: 357.724	Negative charged surface: 248.295	Volume: 315.375
Hydrophobic surface: 444.594	Hydrophilic surface: 161.425

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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:

MMs00811785
CHEMBRIDGE-ZINC04919464