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MMsINC code: MMs02913975

Type: Ionized
Formula: C₁₉H₁₆NO₃-

SMILES:

O(C)c1ccc(cc1)-c1nc2c(cc(cc2)C)c(C(=O)[O-])c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7785 kcal/mol

Physical Properties
Molecular Weight: 306.341 g/mol	logS: -5.28322	SlogP: 2.89074	Reactive groups: 0

Topological Properties
Globularity: 0.0439804	Sterimol/B1: 3.35019	Sterimol/B2: 3.55513	Sterimol/B3: 3.63917
Sterimol/B4: 6.47383	Sterimol/L: 17.2153

Surface and Volume Properties
Accessible surface: 553.631	Positive charged surface: 318.921	Negative charged surface: 228.695	Volume: 298.875
Hydrophobic surface: 454.259	Hydrophilic surface: 99.372

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:

MMs02913974
PUBCHEM-ZINC02738103