MMsINC Database Search


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MMsINC code: MMs00748934

Type: Neutral
Formula: C₁₉H₁₈O₅

SMILES:

O1c2c(cc(CC)c(O)c2)C(=O)C(Oc2ccc(OC)cc2)=C1C

InChI:

InChI=1/C19H18O5/c1-4-12-9-15-17(10-16(12)20)23-11(2)19(18(15)21)24-14-7-5-13(22-3)6-8-14/h5-10,20H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1012 kcal/mol

Physical Properties
Molecular Weight: 326.348 g/mol	logS: -4.97081	SlogP: 3.84877	Reactive groups: 1

Topological Properties
Globularity: 0.094731	Sterimol/B1: 2.33769	Sterimol/B2: 3.59669	Sterimol/B3: 4.08239
Sterimol/B4: 8.10055	Sterimol/L: 15.3301

Surface and Volume Properties
Accessible surface: 576.341	Positive charged surface: 367.826	Negative charged surface: 208.515	Volume: 308
Hydrophobic surface: 469.036	Hydrophilic surface: 107.305

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.