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MMsINC code: MMs03787108

Type: Neutral
Formula: C₁₄H₁₅NO₇

SMILES:

O1C(O)(CO)C(O)C(O)C1C(Oc1c2c([nH]c1)cccc2)=O

InChI:

InChI=1/C14H15NO7/c16-6-14(20)12(18)10(17)11(22-14)13(19)21-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-12,15-18,20H,6H2/t10-,11+,12-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.27 kcal/mol

Physical Properties
Molecular Weight: 309.274 g/mol	logS: -1.55822	SlogP: -1.1252	Reactive groups: 0

Topological Properties
Globularity: 0.0476862	Sterimol/B1: 2.53337	Sterimol/B2: 3.1037	Sterimol/B3: 3.96236
Sterimol/B4: 5.93163	Sterimol/L: 15.6541

Surface and Volume Properties
Accessible surface: 512.556	Positive charged surface: 318.736	Negative charged surface: 188.255	Volume: 261.875
Hydrophobic surface: 269.587	Hydrophilic surface: 242.969

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs03787109
PUBCHEM-ZINC06536178