MMsINC Database Search


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MMsINC code: MMs00967098

Type: Neutral
Formula: C₂₂H₂₂O₄

SMILES:

O(C)c1cc(ccc1)C=1CC(C(C(OCC)=O)C(=O)C=1)c1ccccc1

InChI:

InChI=1/C22H22O4/c1-3-26-22(24)21-19(15-8-5-4-6-9-15)13-17(14-20(21)23)16-10-7-11-18(12-16)25-2/h4-12,14,19,21H,3,13H2,1-2H3/t19-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4486 kcal/mol

Physical Properties
Molecular Weight: 350.414 g/mol	logS: -4.79558	SlogP: 4.0145	Reactive groups: 1

Topological Properties
Globularity: 0.109693	Sterimol/B1: 2.76824	Sterimol/B2: 3.9743	Sterimol/B3: 5.37528
Sterimol/B4: 7.66877	Sterimol/L: 17.0598

Surface and Volume Properties
Accessible surface: 608.035	Positive charged surface: 392.789	Negative charged surface: 215.247	Volume: 345.375
Hydrophobic surface: 512.826	Hydrophilic surface: 95.209

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.