MMsINC Database Search


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MMsINC code: MMs02210257

Type: Ionized
Formula: C₁₄H₁₀NO₅-

SMILES:

Oc1ccc(\N=C\c2ccc(O)cc2O)cc1C(=O)[O-]

InChI:

InChI=1/C14H11NO5/c16-10-3-1-8(13(18)6-10)7-15-9-2-4-12(17)11(5-9)14(19)20/h1-7,16-18H,(H,19,20)/p-1/b15-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.674 kcal/mol

Physical Properties
Molecular Weight: 272.236 g/mol	logS: -2.45362	SlogP: 0.9175	Reactive groups: 0

Topological Properties
Globularity: 0.0514264	Sterimol/B1: 2.34129	Sterimol/B2: 2.52226	Sterimol/B3: 3.79294
Sterimol/B4: 6.1436	Sterimol/L: 15.4691

Surface and Volume Properties
Accessible surface: 473.684	Positive charged surface: 240.818	Negative charged surface: 232.867	Volume: 234
Hydrophobic surface: 269.761	Hydrophilic surface: 203.923

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs02210256
NANOSIN-ZINC04737868