MMsINC Database Search


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MMsINC code: MMs02392471

Type: Tautomer
Formula: C₂₁H₂₄O₆

SMILES:

O(C)c1cc(ccc1O)CCC(=O)CC(=O)CCc1cc(OC)c(O)cc1

InChI:

InChI=1/C21H24O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,24-25H,3-4,7-8,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.506 kcal/mol

Physical Properties
Molecular Weight: 372.417 g/mol	logS: -2.9346	SlogP: 3.20864	Reactive groups: 1

Topological Properties
Globularity: 0.0220573	Sterimol/B1: 2.37084	Sterimol/B2: 3.00751	Sterimol/B3: 3.61045
Sterimol/B4: 7.23949	Sterimol/L: 21.6369

Surface and Volume Properties
Accessible surface: 685.847	Positive charged surface: 491.868	Negative charged surface: 193.979	Volume: 362.5
Hydrophobic surface: 516.83	Hydrophilic surface: 169.017

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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

search links for this molecule:

Parent related molecule:

MMs02392470
NCID-ZINC04649679