MMsINC Database Search


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MMsINC code: MMs03214975

Type: Neutral
Formula: C₂₁H₂₄O₄

SMILES:

O1CC(Cc2c1c(CC=C(C)C)c(O)cc2)c1ccc(OC)cc1O

InChI:

InChI=1/C21H24O4/c1-13(2)4-7-18-19(22)9-5-14-10-15(12-25-21(14)18)17-8-6-16(24-3)11-20(17)23/h4-6,8-9,11,15,22-23H,7,10,12H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5656 kcal/mol

Physical Properties
Molecular Weight: 340.419 g/mol	logS: -4.4685	SlogP: 4.33374	Reactive groups: 0

Topological Properties
Globularity: 0.0938857	Sterimol/B1: 2.37418	Sterimol/B2: 2.63569	Sterimol/B3: 5.75568
Sterimol/B4: 8.40558	Sterimol/L: 17.1645

Surface and Volume Properties
Accessible surface: 614.623	Positive charged surface: 431.875	Negative charged surface: 182.748	Volume: 341.875
Hydrophobic surface: 506.276	Hydrophilic surface: 108.347

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.