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MMsINC code: MMs01898511

Type: Ionized
Formula: C₁₇H₁₃NO₄-2

SMILES:

O=C([O-])Cc1cc2c3cc(ccc3n(c2cc1)C)CC(=O)[O-]

InChI:

InChI=1/C17H15NO4/c1-18-14-4-2-10(8-16(19)20)6-12(14)13-7-11(9-17(21)22)3-5-15(13)18/h2-7H,8-9H2,1H3,(H,19,20)(H,21,22)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4964 kcal/mol

Physical Properties
Molecular Weight: 295.294 g/mol	logS: -3.99811	SlogP: 0.27544	Reactive groups: 0

Topological Properties
Globularity: 0.0465384	Sterimol/B1: 1.969	Sterimol/B2: 3.27986	Sterimol/B3: 3.309
Sterimol/B4: 8.46158	Sterimol/L: 14.905

Surface and Volume Properties
Accessible surface: 518.186	Positive charged surface: 252.396	Negative charged surface: 254.361	Volume: 273.625
Hydrophobic surface: 342.617	Hydrophilic surface: 175.569

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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

search links for this molecule:

Parent related molecule:

MMs01898510
IBS-ZINC04817381