MMsINC Database Search


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MMsINC code: MMs01789880

Type: Neutral
Formula: C₂₀H₂₀O₆

SMILES:

O1c2c(C(=O)C(O)C1c1ccc(O)cc1)c(O)cc1OC(CCc12)(C)C

InChI:

InChI=1/C20H20O6/c1-20(2)8-7-12-14(26-20)9-13(22)15-16(23)17(24)18(25-19(12)15)10-3-5-11(21)6-4-10/h3-6,9,17-18,21-22,24H,7-8H2,1-2H3/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.729 kcal/mol

Physical Properties
Molecular Weight: 356.374 g/mol	logS: -3.82091	SlogP: 2.97417	Reactive groups: 0

Topological Properties
Globularity: 0.18373	Sterimol/B1: 4.1252	Sterimol/B2: 4.31646	Sterimol/B3: 4.3503
Sterimol/B4: 7.08552	Sterimol/L: 14.1712

Surface and Volume Properties
Accessible surface: 558.24	Positive charged surface: 357.232	Negative charged surface: 201.009	Volume: 322.625
Hydrophobic surface: 343.132	Hydrophilic surface: 215.108

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.