MMsINC Database Search


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MMsINC code: MMs02516199

Type: Neutral
Formula: C₂₀H₂₀O₆

SMILES:

O1c2c(cc(cc2)CCC(OC)=O)C(C(OC)=O)C1c1ccc(O)cc1

InChI:

InChI=1/C20H20O6/c1-24-17(22)10-4-12-3-9-16-15(11-12)18(20(23)25-2)19(26-16)13-5-7-14(21)8-6-13/h3,5-9,11,18-19,21H,4,10H2,1-2H3/t18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7431 kcal/mol

Physical Properties
Molecular Weight: 356.374 g/mol	logS: -3.63293	SlogP: 2.98357	Reactive groups: 1

Topological Properties
Globularity: 0.131725	Sterimol/B1: 2.23891	Sterimol/B2: 5.18348	Sterimol/B3: 6.39968
Sterimol/B4: 8.25203	Sterimol/L: 15.9321

Surface and Volume Properties
Accessible surface: 633.275	Positive charged surface: 438.191	Negative charged surface: 195.084	Volume: 334.25
Hydrophobic surface: 487.27	Hydrophilic surface: 146.005

Pharmacophoric Properties
Hydrogen bond donors: 1	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.