MMsINC Database Search


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MMsINC code: MMs02091756

Type: Neutral
Formula: C₁₆H₁₄O₆

SMILES:

O1c2c(C(=O)CC1c1cc(OC)c(O)cc1)c(O)cc(O)c2

InChI:

InChI=1/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1827 kcal/mol

Physical Properties
Molecular Weight: 302.282 g/mol	logS: -2.50336	SlogP: 2.614	Reactive groups: 0

Topological Properties
Globularity: 0.0926706	Sterimol/B1: 2.33224	Sterimol/B2: 2.54479	Sterimol/B3: 5.00551
Sterimol/B4: 6.32791	Sterimol/L: 14.5147

Surface and Volume Properties
Accessible surface: 519.938	Positive charged surface: 344.736	Negative charged surface: 175.202	Volume: 267.75
Hydrophobic surface: 330.172	Hydrophilic surface: 189.766

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.