MMsINC Database Search


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MMsINC code: MMs02044193

Type: Neutral
Formula: C₂₁H₂₀O₃

SMILES:

O1c2c(ccc(OCC=C(C)C)c2)C(C)=C(c2ccccc2)C1=O

InChI:

InChI=1/C21H20O3/c1-14(2)11-12-23-17-9-10-18-15(3)20(16-7-5-4-6-8-16)21(22)24-19(18)13-17/h4-11,13H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.975 kcal/mol

Physical Properties
Molecular Weight: 320.388 g/mol	logS: -6.0863	SlogP: 4.8813	Reactive groups: 0

Topological Properties
Globularity: 0.0283391	Sterimol/B1: 2.21878	Sterimol/B2: 2.54769	Sterimol/B3: 4.17283
Sterimol/B4: 5.86776	Sterimol/L: 19.8486

Surface and Volume Properties
Accessible surface: 598.865	Positive charged surface: 345.889	Negative charged surface: 252.975	Volume: 322.625
Hydrophobic surface: 513.603	Hydrophilic surface: 85.262

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.