MMsINC Database Search


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MMsINC code: MMs03214959

Type: Neutral
Formula: C₂₁H₂₂O₅

SMILES:

O(C)c1cc(O)c(CC=C(C)C)c(O)c1C(=O)\C=C\c1ccc(O)cc1

InChI:

InChI=1/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.458 kcal/mol

Physical Properties
Molecular Weight: 354.402 g/mol	logS: -4.747	SlogP: 4.21677	Reactive groups: 1

Topological Properties
Globularity: 0.0876602	Sterimol/B1: 2.39082	Sterimol/B2: 3.40531	Sterimol/B3: 4.8529
Sterimol/B4: 9.26092	Sterimol/L: 18.274

Surface and Volume Properties
Accessible surface: 649.992	Positive charged surface: 417.937	Negative charged surface: 232.055	Volume: 348
Hydrophobic surface: 491.33	Hydrophilic surface: 158.662

Pharmacophoric Properties
Hydrogen bond donors: 3	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.