MMsINC Database Search


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MMsINC code: MMs01573005

Type: Neutral
Formula: C₂₂H₂₄O₇

SMILES:

O1CCCC1COc1ccc(cc1)C(OCC(=O)c1ccc(OC)cc1OC)=O

InChI:

InChI=1/C22H24O7/c1-25-17-9-10-19(21(12-17)26-2)20(23)14-29-22(24)15-5-7-16(8-6-15)28-13-18-4-3-11-27-18/h5-10,12,18H,3-4,11,13-14H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.115 kcal/mol

Physical Properties
Molecular Weight: 400.427 g/mol	logS: -4.71202	SlogP: 3.3013	Reactive groups: 0

Topological Properties
Globularity: 0.0104132	Sterimol/B1: 3.26217	Sterimol/B2: 3.36408	Sterimol/B3: 4.34153
Sterimol/B4: 7.1787	Sterimol/L: 23.4135

Surface and Volume Properties
Accessible surface: 717.839	Positive charged surface: 521.12	Negative charged surface: 196.72	Volume: 379.875
Hydrophobic surface: 614.505	Hydrophilic surface: 103.334

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.