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MMsINC code: MMs00866917

Type: Ionized
Formula: C₁₆H₁₄NO₃-

SMILES:

O=C(Nc1cc(ccc1)C(=O)[O-])c1ccc(cc1)CC

InChI:

InChI=1/C16H15NO3/c1-2-11-6-8-12(9-7-11)15(18)17-14-5-3-4-13(10-14)16(19)20/h3-10H,2H2,1H3,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6029 kcal/mol

Physical Properties
Molecular Weight: 268.292 g/mol	logS: -4.57386	SlogP: 1.86477	Reactive groups: 0

Topological Properties
Globularity: 0.0264282	Sterimol/B1: 2.43111	Sterimol/B2: 3.77557	Sterimol/B3: 4.45406
Sterimol/B4: 4.49185	Sterimol/L: 17.3621

Surface and Volume Properties
Accessible surface: 515.351	Positive charged surface: 269.409	Negative charged surface: 245.942	Volume: 262.75
Hydrophobic surface: 362.389	Hydrophilic surface: 152.962

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00866916
CHEMDIV-ZINC01508839