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MMsINC code: MMs00839349

Type: Ionized
Formula: C₁₉H₁₆NO₃-

SMILES:

O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(C(=O)[O-])c1C

InChI:

InChI=1/C19H17NO3/c1-3-23-14-10-8-13(9-11-14)18-12(2)17(19(21)22)15-6-4-5-7-16(15)20-18/h4-11H,3H2,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3165 kcal/mol

Physical Properties
Molecular Weight: 306.341 g/mol	logS: -5.13651	SlogP: 2.97242	Reactive groups: 0

Topological Properties
Globularity: 0.0424981	Sterimol/B1: 3.08507	Sterimol/B2: 3.70817	Sterimol/B3: 4.5218
Sterimol/B4: 5.52225	Sterimol/L: 17.4826

Surface and Volume Properties
Accessible surface: 562.122	Positive charged surface: 309.033	Negative charged surface: 247.171	Volume: 298
Hydrophobic surface: 444.663	Hydrophilic surface: 117.459

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00839348
CHEMDIV-ZINC00205049