MMsINC Database Search


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MMsINC code: MMs00370223

Type: Neutral
Formula: C₁₂H₉NO₆

SMILES:

OC(=O)c1[nH]c2c(ccc(c2)C(O)=O)c1CC(O)=O

InChI:

InChI=1/C12H9NO6/c14-9(15)4-7-6-2-1-5(11(16)17)3-8(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)=24.9411 kcal/mol

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

Topological Properties
Globularity: 0.0433971	Sterimol/B1: 2.53512	Sterimol/B2: 3.45845	Sterimol/B3: 3.66942
Sterimol/B4: 6.0442	Sterimol/L: 13.0323

Surface and Volume Properties
Accessible surface: 436.96	Positive charged surface: 240.552	Negative charged surface: 192.222	Volume: 216
Hydrophobic surface: 143.683	Hydrophilic surface: 293.277

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

MMs00370224
ASINEX-ZINC04770570