MMsINC Database Search


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MMsINC code: MMs00813788

Type: Ionized
Formula: C₁₄H₁₀NO₄-

SMILES:

Oc1cc(O)ccc1\C=N\c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C14H11NO4/c16-12-6-3-10(13(17)7-12)8-15-11-4-1-9(2-5-11)14(18)19/h1-8,16-17H,(H,18,19)/p-1/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7844 kcal/mol

Physical Properties
Molecular Weight: 256.237 g/mol	logS: -2.81557	SlogP: 1.2119	Reactive groups: 0

Topological Properties
Globularity: 0.0635705	Sterimol/B1: 2.43281	Sterimol/B2: 3.80003	Sterimol/B3: 4.04334
Sterimol/B4: 4.84202	Sterimol/L: 16.13

Surface and Volume Properties
Accessible surface: 465.042	Positive charged surface: 234.881	Negative charged surface: 230.161	Volume: 232.5
Hydrophobic surface: 287.287	Hydrophilic surface: 177.755

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00813787
CHEMBRIDGE-ZINC04951310