MMsINC Database Search


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MMsINC code: MMs02227517

Type: Neutral
Formula: C₂₀H₂₆O₄

SMILES:

O(C)c1c(-c2c(CO)c(cc(C)c2OC)C)c(CO)c(cc1C)C

InChI:

InChI=1/C20H26O4/c1-11-7-13(3)19(23-5)17(15(11)9-21)18-16(10-22)12(2)8-14(4)20(18)24-6/h7-8,21-22H,9-10H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.666 kcal/mol

Physical Properties
Molecular Weight: 330.424 g/mol	logS: -4.72284	SlogP: 4.12188	Reactive groups: 0

Topological Properties
Globularity: 0.501531	Sterimol/B1: 3.16389	Sterimol/B2: 3.71268	Sterimol/B3: 6.69882
Sterimol/B4: 7.24781	Sterimol/L: 12.1559

Surface and Volume Properties
Accessible surface: 561.025	Positive charged surface: 417.955	Negative charged surface: 143.07	Volume: 337.625
Hydrophobic surface: 469.2	Hydrophilic surface: 91.825

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.