MMsINC Database Search


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MMsINC code: MMs01987125

Type: Neutral
Formula: C₂₀H₂₄O₆

SMILES:

o1c(ccc1C(OC)=O)CC(=O)c1cc(CCCCCC)c(O)cc1O

InChI:

InChI=1/C20H24O6/c1-3-4-5-6-7-13-10-15(18(23)12-16(13)21)17(22)11-14-8-9-19(26-14)20(24)25-2/h8-10,12,21,23H,3-7,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4079 kcal/mol

Physical Properties
Molecular Weight: 360.406 g/mol	logS: -5.81805	SlogP: 4.02554	Reactive groups: 0

Topological Properties
Globularity: 0.0478252	Sterimol/B1: 2.12182	Sterimol/B2: 3.53501	Sterimol/B3: 4.75103
Sterimol/B4: 8.37149	Sterimol/L: 21.0656

Surface and Volume Properties
Accessible surface: 680.44	Positive charged surface: 472.865	Negative charged surface: 207.574	Volume: 349.75
Hydrophobic surface: 494.724	Hydrophilic surface: 185.716

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.