MMsINC Database Search


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MMsINC code: MMs00866419

Type: Neutral
Formula: C₂₂H₂₂O₄

SMILES:

o1c2c(cc(OCC=C(C)C)cc2)c(C(OCC)=O)c1-c1ccccc1

InChI:

InChI=1/C22H22O4/c1-4-24-22(23)20-18-14-17(25-13-12-15(2)3)10-11-19(18)26-21(20)16-8-6-5-7-9-16/h5-12,14H,4,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5895 kcal/mol

Physical Properties
Molecular Weight: 350.414 g/mol	logS: -7.14174	SlogP: 5.6215	Reactive groups: 0

Topological Properties
Globularity: 0.0240155	Sterimol/B1: 2.11256	Sterimol/B2: 2.42324	Sterimol/B3: 4.5442
Sterimol/B4: 9.52481	Sterimol/L: 19.1432

Surface and Volume Properties
Accessible surface: 655.684	Positive charged surface: 396.145	Negative charged surface: 254.114	Volume: 350.875
Hydrophobic surface: 568.725	Hydrophilic surface: 86.959

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.