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MMsINC code: MMs02176133

Type: Ionized
Formula: C₁₅H₁₃N₂O₃-

SMILES:

O=C1N2C(CC1)c1[nH]c3c(c1CC2C(=O)[O-])cccc3

InChI:

InChI=1/C15H14N2O3/c18-13-6-5-11-14-9(7-12(15(19)20)17(11)13)8-3-1-2-4-10(8)16-14/h1-4,11-12,16H,5-7H2,(H,19,20)/p-1/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3501 kcal/mol

Physical Properties
Molecular Weight: 269.28 g/mol	logS: -2.54053	SlogP: 0.60147	Reactive groups: 0

Topological Properties
Globularity: 0.0628674	Sterimol/B1: 2.62651	Sterimol/B2: 3.47183	Sterimol/B3: 4.41976
Sterimol/B4: 5.42122	Sterimol/L: 13.1175

Surface and Volume Properties
Accessible surface: 456.464	Positive charged surface: 257.125	Negative charged surface: 193.519	Volume: 243.75
Hydrophobic surface: 321.514	Hydrophilic surface: 134.95

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02176132
MDPI-ZINC01763231