MMsINC Database Search


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MMsINC code: MMs03219260

Type: Neutral
Formula: C₁₆H₁₂O₄

SMILES:

O(C(=O)C)c1c2c(cc3c(c2O)c(O)ccc3)ccc1

InChI:

InChI=1/C16H12O4/c1-9(17)20-13-7-3-5-11-8-10-4-2-6-12(18)14(10)16(19)15(11)13/h2-8,18-19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7051 kcal/mol

Physical Properties
Molecular Weight: 268.268 g/mol	logS: -4.77026	SlogP: 3.3295	Reactive groups: 0

Topological Properties
Globularity: 0.039247	Sterimol/B1: 2.44628	Sterimol/B2: 2.9433	Sterimol/B3: 3.0638
Sterimol/B4: 7.84754	Sterimol/L: 13.3322

Surface and Volume Properties
Accessible surface: 461.314	Positive charged surface: 254.217	Negative charged surface: 187.783	Volume: 244.375
Hydrophobic surface: 370.393	Hydrophilic surface: 90.921

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.