MMsINC Database Search


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MMsINC code: MMs02513205

Type: Neutral
Formula: C₁₉H₁₆O₅

SMILES:

Oc1cc(ccc1O)\C=C/1\CC\C(=C/c2cc(O)c(O)cc2)\C\1=O

InChI:

InChI=1/C19H16O5/c20-15-5-1-11(9-17(15)22)7-13-3-4-14(19(13)24)8-12-2-6-16(21)18(23)10-12/h1-2,5-10,20-23H,3-4H2/b13-7+,14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=187.752 kcal/mol

Physical Properties
Molecular Weight: 324.332 g/mol	logS: -2.95339	SlogP: 3.3389	Reactive groups: 1

Topological Properties
Globularity: 0.00842706	Sterimol/B1: 2.24635	Sterimol/B2: 2.72761	Sterimol/B3: 3.43941
Sterimol/B4: 5.68781	Sterimol/L: 18.0097

Surface and Volume Properties
Accessible surface: 556.807	Positive charged surface: 319.857	Negative charged surface: 236.949	Volume: 294.75
Hydrophobic surface: 320.877	Hydrophilic surface: 235.93

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.