MMsINC Database Search


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MMsINC code: MMs00834018

Type: Neutral
Formula: C₁₆H₁₂O₅

SMILES:

O1C=C(Oc2ccccc2OC)C(=O)c2c1cc(O)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6328 kcal/mol

Physical Properties
Molecular Weight: 284.267 g/mol	logS: -3.98896	SlogP: 2.8963	Reactive groups: 1

Topological Properties
Globularity: 0.111377	Sterimol/B1: 2.33986	Sterimol/B2: 4.10052	Sterimol/B3: 4.35501
Sterimol/B4: 7.20926	Sterimol/L: 14.7012

Surface and Volume Properties
Accessible surface: 494.348	Positive charged surface: 295.78	Negative charged surface: 198.567	Volume: 253.625
Hydrophobic surface: 399.145	Hydrophilic surface: 95.203

Pharmacophoric Properties
Hydrogen bond donors: 1	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.