MMsINC Database Search


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MMsINC code: MMs02291190

Type: Neutral
Formula: C₂₂H₂₂O₄

SMILES:

O(C)c1ccc(cc1)C(O)(C(O)c1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C22H22O4/c1-25-19-12-8-16(9-13-19)21(23)22(24,17-6-4-3-5-7-17)18-10-14-20(26-2)15-11-18/h3-15,21,23-24H,1-2H3/t21-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.273 kcal/mol

Physical Properties
Molecular Weight: 350.414 g/mol	logS: -4.58992	SlogP: 4.0803	Reactive groups: 0

Topological Properties
Globularity: 0.124141	Sterimol/B1: 2.83699	Sterimol/B2: 3.77474	Sterimol/B3: 3.82933
Sterimol/B4: 7.77063	Sterimol/L: 18.2756

Surface and Volume Properties
Accessible surface: 593.825	Positive charged surface: 397.34	Negative charged surface: 196.484	Volume: 342.75
Hydrophobic surface: 524.714	Hydrophilic surface: 69.111

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.