MMsINC Database Search


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MMsINC code: MMs02338421

Type: Neutral
Formula: C₂₂H₂₄O₆

SMILES:

O(Cc1ccccc1)c1c(OC)c(OC)ccc1C(=O)\C(=C\C(OCC)=O)\C

InChI:

InChI=1/C22H24O6/c1-5-27-19(23)13-15(2)20(24)17-11-12-18(25-3)22(26-4)21(17)28-14-16-9-7-6-8-10-16/h6-13H,5,14H2,1-4H3/b15-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.854 kcal/mol

Physical Properties
Molecular Weight: 384.428 g/mol	logS: -4.86698	SlogP: 4.2413	Reactive groups: 1

Topological Properties
Globularity: 0.100119	Sterimol/B1: 3.23586	Sterimol/B2: 3.8651	Sterimol/B3: 4.49581
Sterimol/B4: 9.53464	Sterimol/L: 17.8769

Surface and Volume Properties
Accessible surface: 681.288	Positive charged surface: 469.03	Negative charged surface: 212.258	Volume: 377.5
Hydrophobic surface: 584.063	Hydrophilic surface: 97.225

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.