MMsINC Database Search


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MMsINC code: MMs02673018

Type: Neutral
Formula: C₂₀H₂₆O₄

SMILES:

O(CC(O)C(O)COc1cc(C)c(cc1)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C20H26O4/c1-13-5-7-17(9-15(13)3)23-11-19(21)20(22)12-24-18-8-6-14(2)16(4)10-18/h5-10,19-22H,11-12H2,1-4H3/t19-,20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.743 kcal/mol

Physical Properties
Molecular Weight: 330.424 g/mol	logS: -4.77058	SlogP: 3.09988	Reactive groups: 0

Topological Properties
Globularity: 0.0134825	Sterimol/B1: 2.91107	Sterimol/B2: 3.30357	Sterimol/B3: 3.37208
Sterimol/B4: 5.26942	Sterimol/L: 20.7643

Surface and Volume Properties
Accessible surface: 647.089	Positive charged surface: 404.353	Negative charged surface: 242.736	Volume: 340.75
Hydrophobic surface: 557.755	Hydrophilic surface: 89.334

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