MMsINC Database Search


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MMsINC code: MMs00346912

Type: Neutral
Formula: C₁₂H₉NO₆

SMILES:

OC(=O)c1[nH]c2c(cc(cc2)C(O)=O)c1CC(O)=O

InChI:

InChI=1/C12H9NO6/c14-9(15)4-7-6-3-5(11(16)17)1-2-8(6)13-10(7)12(18)19/h1-3,13H,4H2,(H,14,15)(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.75 kcal/mol

Physical Properties
Molecular Weight: 263.205 g/mol	logS: -1.79737	SlogP: 1.19137	Reactive groups: 0

Topological Properties
Globularity: 0.0465836	Sterimol/B1: 3.00536	Sterimol/B2: 3.1696	Sterimol/B3: 3.31427
Sterimol/B4: 6.49362	Sterimol/L: 13.2313

Surface and Volume Properties
Accessible surface: 438.233	Positive charged surface: 243.059	Negative charged surface: 191.592	Volume: 215
Hydrophobic surface: 145.028	Hydrophilic surface: 293.205

Pharmacophoric Properties
Hydrogen bond donors: 7	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

MMs00346913
ASINEX-ZINC04512583