MMsINC Database Search


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MMsINC code: MMs00016623

Type: Neutral
Formula: C₁₅H₈O₆

SMILES:

Oc1c2c(cc(c1)C(O)=O)C(=O)c1c(C2=O)c(O)ccc1

InChI:

InChI=1/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2699 kcal/mol

Physical Properties
Molecular Weight: 284.223 g/mol	logS: -3.1305	SlogP: 1.5714	Reactive groups: 0

Topological Properties
Globularity: 0.00918916	Sterimol/B1: 2.097	Sterimol/B2: 2.69355	Sterimol/B3: 3.20142
Sterimol/B4: 6.01141	Sterimol/L: 14.4992

Surface and Volume Properties
Accessible surface: 452.923	Positive charged surface: 250.403	Negative charged surface: 202.52	Volume: 235.5
Hydrophobic surface: 209.705	Hydrophilic surface: 243.218

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00016624
ACROSORGANICS-ZINC04098704