MMsINC Database Search


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MMsINC code: MMs02565529

Type: Neutral
Formula: C₂₂H₂₂O₄

SMILES:

O1c2c(ccc(c2)C)C(=O)C(OC(=O)C(C)(C)C)=C1c1ccc(cc1)C

InChI:

InChI=1/C22H22O4/c1-13-6-9-15(10-7-13)19-20(26-21(24)22(3,4)5)18(23)16-11-8-14(2)12-17(16)25-19/h6-12H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4498 kcal/mol

Physical Properties
Molecular Weight: 350.414 g/mol	logS: -6.49119	SlogP: 4.83664	Reactive groups: 1

Topological Properties
Globularity: 0.0725835	Sterimol/B1: 2.41608	Sterimol/B2: 3.44263	Sterimol/B3: 3.93542
Sterimol/B4: 9.75575	Sterimol/L: 15.2793

Surface and Volume Properties
Accessible surface: 602.189	Positive charged surface: 369.648	Negative charged surface: 232.542	Volume: 349.25
Hydrophobic surface: 511.011	Hydrophilic surface: 91.178

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.