MMsINC Database Search


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MMsINC code: MMs02663987

Type: Neutral
Formula: C₁₅H₁₄O₅

SMILES:

O(C)c1cc(ccc1OC)C(Oc1cc(O)ccc1)=O

InChI:

InChI=1/C15H14O5/c1-18-13-7-6-10(8-14(13)19-2)15(17)20-12-5-3-4-11(16)9-12/h3-9,16H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8974 kcal/mol

Physical Properties
Molecular Weight: 274.272 g/mol	logS: -3.23775	SlogP: 2.6286	Reactive groups: 0

Topological Properties
Globularity: 0.059061	Sterimol/B1: 2.09422	Sterimol/B2: 3.60504	Sterimol/B3: 3.90803
Sterimol/B4: 7.44468	Sterimol/L: 15.9197

Surface and Volume Properties
Accessible surface: 515.922	Positive charged surface: 352.624	Negative charged surface: 163.298	Volume: 255.625
Hydrophobic surface: 416.139	Hydrophilic surface: 99.783

Pharmacophoric Properties
Hydrogen bond donors: 1	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.