MMsINC Database Search


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MMsINC code: MMs01072833

Type: Ionized
Formula: C₁₅H₁₀NO₄-

SMILES:

O1c2cc(ccc2OC1)\C=N\c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C15H11NO4/c17-15(18)11-2-4-12(5-3-11)16-8-10-1-6-13-14(7-10)20-9-19-13/h1-8H,9H2,(H,17,18)/p-1/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9956 kcal/mol

Physical Properties
Molecular Weight: 268.248 g/mol	logS: -3.49457	SlogP: 1.5294	Reactive groups: 0

Topological Properties
Globularity: 0.0552123	Sterimol/B1: 2.43714	Sterimol/B2: 3.54809	Sterimol/B3: 4.05668
Sterimol/B4: 4.85349	Sterimol/L: 16.6365

Surface and Volume Properties
Accessible surface: 494.091	Positive charged surface: 269.013	Negative charged surface: 225.078	Volume: 243.125
Hydrophobic surface: 334.121	Hydrophilic surface: 159.97

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs01072832
CHEMSTAR-ZINC00094562