MMsINC Database Search


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MMsINC code: MMs00621657

Type: Neutral
Formula: C₂₂H₂₀O₄

SMILES:

O1c2c(C(C)=C(Cc3ccccc3)C1=O)c(OC(=O)C1CC1)cc(c2)C

InChI:

InChI=1/C22H20O4/c1-13-10-18(25-21(23)16-8-9-16)20-14(2)17(22(24)26-19(20)11-13)12-15-6-4-3-5-7-15/h3-7,10-11,16H,8-9,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.974 kcal/mol

Physical Properties
Molecular Weight: 348.398 g/mol	logS: -6.0693	SlogP: 4.24559	Reactive groups: 0

Topological Properties
Globularity: 0.118109	Sterimol/B1: 2.26033	Sterimol/B2: 3.21869	Sterimol/B3: 4.69324
Sterimol/B4: 10.2661	Sterimol/L: 14.1683

Surface and Volume Properties
Accessible surface: 590.963	Positive charged surface: 349.848	Negative charged surface: 241.115	Volume: 337.875
Hydrophobic surface: 478.665	Hydrophilic surface: 112.298

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.