MMsINC Database Search


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MMsINC code: MMs03418349

Type: Neutral
Formula: C₂₀H₂₀O₅

SMILES:

Oc1c(CC(O)C(C)=C)c(O)ccc1C(=O)\C=C\c1ccc(O)cc1

InChI:

InChI=1/C20H20O5/c1-12(2)19(24)11-16-18(23)10-8-15(20(16)25)17(22)9-5-13-3-6-14(21)7-4-13/h3-10,19,21,23-25H,1,11H2,2H3/b9-5+/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.14 kcal/mol

Physical Properties
Molecular Weight: 340.375 g/mol	logS: -3.22333	SlogP: 3.17897	Reactive groups: 1

Topological Properties
Globularity: 0.018693	Sterimol/B1: 2.51743	Sterimol/B2: 2.57935	Sterimol/B3: 3.36102
Sterimol/B4: 6.68842	Sterimol/L: 19.8422

Surface and Volume Properties
Accessible surface: 604.027	Positive charged surface: 334.073	Negative charged surface: 269.953	Volume: 329.25
Hydrophobic surface: 394.374	Hydrophilic surface: 209.653

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.