MMsINC Database Search


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MMsINC code: MMs02590409

Type: Neutral
Formula: C₂₀H₂₂O₂

SMILES:

Oc1c(cc(cc1C)C)C(=O)\C=C\c1ccc(cc1)C(C)C

InChI:

InChI=1/C20H22O2/c1-13(2)17-8-5-16(6-9-17)7-10-19(21)18-12-14(3)11-15(4)20(18)22/h5-13,22H,1-4H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0292 kcal/mol

Physical Properties
Molecular Weight: 294.394 g/mol	logS: -5.74031	SlogP: 5.02854	Reactive groups: 1

Topological Properties
Globularity: 0.0234921	Sterimol/B1: 1.98132	Sterimol/B2: 3.61054	Sterimol/B3: 3.6371
Sterimol/B4: 7.97496	Sterimol/L: 17.5998

Surface and Volume Properties
Accessible surface: 587.013	Positive charged surface: 356.412	Negative charged surface: 230.6	Volume: 314.625
Hydrophobic surface: 482.941	Hydrophilic surface: 104.072

Pharmacophoric Properties
Hydrogen bond donors: 1	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.