MMsINC Database Search


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MMsINC code: MMs00848425

Type: Ionized
Formula: C₁₆H₁₃N₂O₃-

SMILES:

O(C)c1cc(-n2c3c(nc2C)cc(cc3)C(=O)[O-])ccc1

InChI:

InChI=1/C16H14N2O3/c1-10-17-14-8-11(16(19)20)6-7-15(14)18(10)12-4-3-5-13(9-12)21-2/h3-9H,1-2H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6157 kcal/mol

Physical Properties
Molecular Weight: 281.291 g/mol	logS: -3.79497	SlogP: 1.70602	Reactive groups: 0

Topological Properties
Globularity: 0.0463782	Sterimol/B1: 2.37713	Sterimol/B2: 2.60392	Sterimol/B3: 3.58316
Sterimol/B4: 7.31794	Sterimol/L: 16.1302

Surface and Volume Properties
Accessible surface: 499.612	Positive charged surface: 281.212	Negative charged surface: 218.4	Volume: 266.25
Hydrophobic surface: 375.804	Hydrophilic surface: 123.808

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

search links for this molecule:

Parent related molecule:

MMs00848424
CHEMDIV-ZINC00266855