MMsINC Database Search


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MMsINC code: MMs02380411

Type: Neutral
Formula: C₂₃H₂₄O₈

SMILES:

O1c2c(cc3OCOc3c2)C(C(C(OCC)=O)=C1C)c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C23H24O8/c1-6-28-23(24)20-12(2)31-15-10-17-16(29-11-30-17)9-14(15)21(20)13-7-18(25-3)22(27-5)19(8-13)26-4/h7-10,21H,6,11H2,1-5H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.339 kcal/mol

Physical Properties
Molecular Weight: 428.437 g/mol	logS: -5.01174	SlogP: 3.8025	Reactive groups: 0

Topological Properties
Globularity: 0.349084	Sterimol/B1: 4.6852	Sterimol/B2: 4.94405	Sterimol/B3: 6.00127
Sterimol/B4: 8.9053	Sterimol/L: 16.4286

Surface and Volume Properties
Accessible surface: 689.397	Positive charged surface: 525.512	Negative charged surface: 163.885	Volume: 391.625
Hydrophobic surface: 561.504	Hydrophilic surface: 127.893

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.