MMsINC Database Search


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MMsINC code: MMs00703086

Type: Neutral
Formula: C₂₂H₂₂O₆

SMILES:

O1c2c(ccc(OCc3ccc(OC)cc3)c2C)C(C)=C(CC(OC)=O)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.681 kcal/mol

Physical Properties
Molecular Weight: 382.412 g/mol	logS: -5.43021	SlogP: 4.10462	Reactive groups: 1

Topological Properties
Globularity: 0.0438341	Sterimol/B1: 2.20644	Sterimol/B2: 2.64382	Sterimol/B3: 4.92871
Sterimol/B4: 6.6869	Sterimol/L: 22.4555

Surface and Volume Properties
Accessible surface: 666.407	Positive charged surface: 457.768	Negative charged surface: 208.639	Volume: 361.25
Hydrophobic surface: 570.186	Hydrophilic surface: 96.221

Pharmacophoric Properties
Hydrogen bond donors: 0	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.