MMsINC Database Search


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MMsINC code: MMs01974071

Type: Neutral
Formula: C₁₇H₁₂O₅

SMILES:

O1c2c(cccc2)C(O)=C(C(=O)COc2ccccc2)C1=O

InChI:

InChI=1/C17H12O5/c18-13(10-21-11-6-2-1-3-7-11)15-16(19)12-8-4-5-9-14(12)22-17(15)20/h1-9,19H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4174 kcal/mol

Physical Properties
Molecular Weight: 296.278 g/mol	logS: -4.63074	SlogP: 2.5228	Reactive groups: 1

Topological Properties
Globularity: 0.0042505	Sterimol/B1: 2.34965	Sterimol/B2: 2.50537	Sterimol/B3: 3.49233
Sterimol/B4: 5.05799	Sterimol/L: 17.0835

Surface and Volume Properties
Accessible surface: 510.935	Positive charged surface: 272.923	Negative charged surface: 238.012	Volume: 265.375
Hydrophobic surface: 395.992	Hydrophilic surface: 114.943

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.