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MMsINC code: MMs03068412

Type: Ionized
Formula: C₁₈H₁₆NO₃-

SMILES:

O(CC)c1cc2c([nH]c(-c3ccccc3)c2CC(=O)[O-])cc1

InChI:

InChI=1/C18H17NO3/c1-2-22-13-8-9-16-14(10-13)15(11-17(20)21)18(19-16)12-6-4-3-5-7-12/h3-10,19H,2,11H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6298 kcal/mol

Physical Properties
Molecular Weight: 294.33 g/mol	logS: -4.73887	SlogP: 2.52597	Reactive groups: 0

Topological Properties
Globularity: 0.0341209	Sterimol/B1: 2.95998	Sterimol/B2: 3.16931	Sterimol/B3: 4.99687
Sterimol/B4: 5.07347	Sterimol/L: 17.4894

Surface and Volume Properties
Accessible surface: 547.211	Positive charged surface: 309.095	Negative charged surface: 233.121	Volume: 288.625
Hydrophobic surface: 422.4	Hydrophilic surface: 124.811

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs03068411
PUBCHEM-ZINC03746360