MMsINC Database Search


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MMsINC code: MMs01986146

Type: Neutral
Formula: C₁₆H₁₂O₅

SMILES:

O\1c2c(ccc(O)c2)C(=O)/C/1=C\c1cccc(OC)c1O

InChI:

InChI=1/C16H12O5/c1-20-12-4-2-3-9(15(12)18)7-14-16(19)11-6-5-10(17)8-13(11)21-14/h2-8,17-18H,1H3/b14-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.879 kcal/mol

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

Topological Properties
Globularity: 0.0318438	Sterimol/B1: 2.01378	Sterimol/B2: 3.73885	Sterimol/B3: 3.99386
Sterimol/B4: 4.53846	Sterimol/L: 16.8712

Surface and Volume Properties
Accessible surface: 502.145	Positive charged surface: 324.994	Negative charged surface: 177.151	Volume: 254.375
Hydrophobic surface: 373.543	Hydrophilic surface: 128.602

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.