MMsINC Database Search


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MMsINC code: MMs03496192

Type: Neutral
Formula: C₂₀H₂₄O₅

SMILES:

O(C)c1cc(ccc1O)C(=O)C(C(Cc1cc(OC)c(O)cc1)C)C

InChI:

InChI=1/C20H24O5/c1-12(9-14-5-7-16(21)18(10-14)24-3)13(2)20(23)15-6-8-17(22)19(11-15)25-4/h5-8,10-13,21-22H,9H2,1-4H3/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.005 kcal/mol

Physical Properties
Molecular Weight: 344.407 g/mol	logS: -4.01015	SlogP: 3.81257	Reactive groups: 0

Topological Properties
Globularity: 0.07717	Sterimol/B1: 2.12209	Sterimol/B2: 3.63598	Sterimol/B3: 3.9106
Sterimol/B4: 8.42439	Sterimol/L: 17.0759

Surface and Volume Properties
Accessible surface: 613.859	Positive charged surface: 432.548	Negative charged surface: 181.311	Volume: 336.5
Hydrophobic surface: 446.166	Hydrophilic surface: 167.693

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.