MMsINC Database Search


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MMsINC code: MMs02278553

Type: Ionized
Formula: C₁₄H₁₀NO₅-

SMILES:

Oc1ccc(\N=C\c2cc(O)ccc2O)cc1C(=O)[O-]

InChI:

InChI=1/C14H11NO5/c16-10-2-4-12(17)8(5-10)7-15-9-1-3-13(18)11(6-9)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)=17.208 kcal/mol

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

Topological Properties
Globularity: 0.0759679	Sterimol/B1: 2.28546	Sterimol/B2: 2.45733	Sterimol/B3: 4.28037
Sterimol/B4: 5.79845	Sterimol/L: 14.992

Surface and Volume Properties
Accessible surface: 478.194	Positive charged surface: 243.34	Negative charged surface: 234.853	Volume: 235.25
Hydrophobic surface: 271.06	Hydrophilic surface: 207.134

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

search links for this molecule:

Parent related molecule:

MMs02278552
NCID-ZINC01634584