MMsINC Database Search


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MMsINC code: MMs01231876

Type: Ionized
Formula: C₁₈H₁₃N₂O₄-

SMILES:

O(C)c1nc2c(cccc2)c(c1)C(=O)Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C18H14N2O4/c1-24-16-10-14(13-4-2-3-5-15(13)20-16)17(21)19-12-8-6-11(7-9-12)18(22)23/h2-10H,1H3,(H,19,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4861 kcal/mol

Physical Properties
Molecular Weight: 321.312 g/mol	logS: -4.5349	SlogP: 1.8592	Reactive groups: 0

Topological Properties
Globularity: 0.0478934	Sterimol/B1: 2.55119	Sterimol/B2: 3.33104	Sterimol/B3: 3.5119
Sterimol/B4: 8.96681	Sterimol/L: 16.1047

Surface and Volume Properties
Accessible surface: 559.643	Positive charged surface: 301.967	Negative charged surface: 252.779	Volume: 293
Hydrophobic surface: 405.837	Hydrophilic surface: 153.806

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01231875
ENAMINE-ZINC00503617