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MMsINC code: MMs02666433

Type: Ionized
Formula: C₁₉H₁₆NO₃-

SMILES:

O(CC)c1ccc(cc1)-c1nc2c(cccc2C)c(c1)C(=O)[O-]

InChI:

InChI=1/C19H17NO3/c1-3-23-14-9-7-13(8-10-14)17-11-16(19(21)22)15-6-4-5-12(2)18(15)20-17/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)=75.0585 kcal/mol

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

Topological Properties
Globularity: 0.0176107	Sterimol/B1: 2.79615	Sterimol/B2: 2.88552	Sterimol/B3: 4.85008
Sterimol/B4: 6.44718	Sterimol/L: 17.6942

Surface and Volume Properties
Accessible surface: 560.812	Positive charged surface: 310.344	Negative charged surface: 239.849	Volume: 299.5
Hydrophobic surface: 434.173	Hydrophilic surface: 126.639

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:

MMs02666432
PUBCHEM-ZINC00373689