MMsINC Database Search


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MMsINC code: MMs02198797

Type: Neutral
Formula: C₂₅H₂₄O₆

SMILES:

o1c2c(cc1C1=COc3c(cc(C(C)C)c(OC(C(OCC)=O)C)c3)C1=O)cccc2

InChI:

InChI=1/C25H24O6/c1-5-28-25(27)15(4)30-23-12-21-18(11-17(23)14(2)3)24(26)19(13-29-21)22-10-16-8-6-7-9-20(16)31-22/h6-15H,5H2,1-4H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.856 kcal/mol

Physical Properties
Molecular Weight: 420.461 g/mol	logS: -8.16141	SlogP: 5.5028	Reactive groups: 1

Topological Properties
Globularity: 0.0431245	Sterimol/B1: 2.0869	Sterimol/B2: 2.75604	Sterimol/B3: 4.92659
Sterimol/B4: 9.21525	Sterimol/L: 22.0459

Surface and Volume Properties
Accessible surface: 735.308	Positive charged surface: 451.735	Negative charged surface: 277.913	Volume: 402.25
Hydrophobic surface: 573.181	Hydrophilic surface: 162.127

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.