MMsINC Database Search


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MMsINC code: MMs01879075

Type: Neutral
Formula: C₂₁H₂₄O₆

SMILES:

o1c2c(c(C)c1C(OC(C)C)=O)C(=O)CC(C2)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C21H24O6/c1-11(2)26-21(23)20-12(3)19-15(22)8-14(10-18(19)27-20)13-6-7-16(24-4)17(9-13)25-5/h6-7,9,11,14H,8,10H2,1-5H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.859 kcal/mol

Physical Properties
Molecular Weight: 372.417 g/mol	logS: -4.66138	SlogP: 4.08309	Reactive groups: 0

Topological Properties
Globularity: 0.0989771	Sterimol/B1: 2.41144	Sterimol/B2: 2.87387	Sterimol/B3: 6.40505
Sterimol/B4: 7.86336	Sterimol/L: 19.0082

Surface and Volume Properties
Accessible surface: 663.617	Positive charged surface: 476.073	Negative charged surface: 187.544	Volume: 356.625
Hydrophobic surface: 530.345	Hydrophilic surface: 133.272

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.