MMsINC Database Search


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MMsINC code: MMs00586761

Type: Neutral
Formula: C₂₀H₁₈O₃

SMILES:

O1c2c(ccc(OCC(C)=C)c2C)C(=CC1=O)c1ccccc1

InChI:

InChI=1/C20H18O3/c1-13(2)12-22-18-10-9-16-17(15-7-5-4-6-8-15)11-19(21)23-20(16)14(18)3/h4-11H,1,12H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4314 kcal/mol

Physical Properties
Molecular Weight: 306.361 g/mol	logS: -5.27252	SlogP: 4.11791	Reactive groups: 0

Topological Properties
Globularity: 0.0395414	Sterimol/B1: 3.21692	Sterimol/B2: 3.34396	Sterimol/B3: 3.48881
Sterimol/B4: 7.73004	Sterimol/L: 15.5199

Surface and Volume Properties
Accessible surface: 568.751	Positive charged surface: 327.57	Negative charged surface: 241.181	Volume: 307.125
Hydrophobic surface: 464.514	Hydrophilic surface: 104.237

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.