MMsINC Database Search


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MMsINC code: MMs02391139

Type: Neutral
Formula: C₁₅H₁₅NO₇

SMILES:

O1C(C(O)=O)C(O)C(O)C(O)C1Oc1c2ncccc2ccc1

InChI:

InChI=1/C15H15NO7/c17-10-11(18)13(14(20)21)23-15(12(10)19)22-8-5-1-3-7-4-2-6-16-9(7)8/h1-6,10-13,15,17-19H,(H,20,21)/t10-,11+,12+,13-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.237 kcal/mol

Physical Properties
Molecular Weight: 321.285 g/mol	logS: -1.58423	SlogP: -0.4942	Reactive groups: 0

Topological Properties
Globularity: 0.205154	Sterimol/B1: 2.23043	Sterimol/B2: 3.10404	Sterimol/B3: 5.71409
Sterimol/B4: 6.37353	Sterimol/L: 13.0318

Surface and Volume Properties
Accessible surface: 517.112	Positive charged surface: 327.512	Negative charged surface: 184.064	Volume: 272
Hydrophobic surface: 283.652	Hydrophilic surface: 233.46

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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

MMs02391140
NCID-ZINC04546425