MMsINC Database Search


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MMsINC code: MMs03090337

Type: Neutral
Formula: C₁₅H₁₂O₅

SMILES:

Oc1cc(O)cc(O)c1C(=O)\C=C\c1ccc(O)cc1

InChI:

InChI=1/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/b6-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5569 kcal/mol

Physical Properties
Molecular Weight: 272.256 g/mol	logS: -2.51571	SlogP: 2.4051	Reactive groups: 1

Topological Properties
Globularity: 0.0845373	Sterimol/B1: 3.04113	Sterimol/B2: 3.66211	Sterimol/B3: 4.34516
Sterimol/B4: 5.06666	Sterimol/L: 16.0074

Surface and Volume Properties
Accessible surface: 501.723	Positive charged surface: 279.018	Negative charged surface: 222.705	Volume: 246.125
Hydrophobic surface: 283.512	Hydrophilic surface: 218.211

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.