MMsINC Database Search


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MMsINC code: MMs00859576

Type: Neutral
Formula: C₂₂H₂₂O₆

SMILES:

O1C=C(Oc2cc(ccc2)C)C(=O)c2c1cc(OC(C(OC(C)C)=O)C)cc2

InChI:

InChI=1/C22H22O6/c1-13(2)26-22(24)15(4)27-17-8-9-18-19(11-17)25-12-20(21(18)23)28-16-7-5-6-14(3)10-16/h5-13,15H,1-4H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.27 kcal/mol

Physical Properties
Molecular Weight: 382.412 g/mol	logS: -6.21463	SlogP: 4.20942	Reactive groups: 1

Topological Properties
Globularity: 0.0575401	Sterimol/B1: 2.29624	Sterimol/B2: 2.40781	Sterimol/B3: 6.09782
Sterimol/B4: 8.00187	Sterimol/L: 19.5716

Surface and Volume Properties
Accessible surface: 683.987	Positive charged surface: 403.472	Negative charged surface: 280.515	Volume: 363.75
Hydrophobic surface: 544.392	Hydrophilic surface: 139.595

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.