MMsINC Database Search


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MMsINC code: MMs02299454

Type: Neutral
Formula: C₁₆H₁₂O₅

SMILES:

O1c2c(C(=O)C=C1c1ccc(O)cc1)c(OC)cc(O)c2

InChI:

InChI=1/C16H12O5/c1-20-14-6-11(18)7-15-16(14)12(19)8-13(21-15)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5473 kcal/mol

Physical Properties
Molecular Weight: 284.267 g/mol	logS: -3.87497	SlogP: 2.7226	Reactive groups: 1

Topological Properties
Globularity: 0.00590395	Sterimol/B1: 2.35862	Sterimol/B2: 2.39041	Sterimol/B3: 2.88104
Sterimol/B4: 6.48957	Sterimol/L: 15.5691

Surface and Volume Properties
Accessible surface: 493.589	Positive charged surface: 310.61	Negative charged surface: 182.979	Volume: 252.75
Hydrophobic surface: 347.999	Hydrophilic surface: 145.59

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.