MMsINC Database Search


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MMsINC code: MMs00646486

Type: Neutral
Formula: C₂₂H₂₂O₆

SMILES:

O1C=C(Oc2cc(cc(c2)C)C)C(=O)c2c1cc(OCC(OC(C)C)=O)cc2

InChI:

InChI=1/C22H22O6/c1-13(2)27-21(23)12-25-16-5-6-18-19(10-16)26-11-20(22(18)24)28-17-8-14(3)7-15(4)9-17/h5-11,13H,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.51 kcal/mol

Physical Properties
Molecular Weight: 382.412 g/mol	logS: -6.36134	SlogP: 4.12934	Reactive groups: 1

Topological Properties
Globularity: 0.0429373	Sterimol/B1: 2.18559	Sterimol/B2: 4.37096	Sterimol/B3: 4.52675
Sterimol/B4: 6.75003	Sterimol/L: 21.1986

Surface and Volume Properties
Accessible surface: 692.285	Positive charged surface: 421.141	Negative charged surface: 271.145	Volume: 361.5
Hydrophobic surface: 563.516	Hydrophilic surface: 128.769

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.