MMsINC Database Search


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MMsINC code: MMs02210256

Type: Neutral
Formula: C₁₄H₁₁NO₅

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)/b15-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8579 kcal/mol

Physical Properties
Molecular Weight: 273.244 g/mol	logS: -2.19317	SlogP: 2.2522	Reactive groups: 0

Topological Properties
Globularity: 0.0265235	Sterimol/B1: 2.12848	Sterimol/B2: 2.83222	Sterimol/B3: 3.51441
Sterimol/B4: 6.11416	Sterimol/L: 15.6708

Surface and Volume Properties
Accessible surface: 487.818	Positive charged surface: 295.189	Negative charged surface: 192.629	Volume: 240.25
Hydrophobic surface: 254.718	Hydrophilic surface: 233.1

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02210257
NANOSIN-ZINC04737868