MMsINC Database Search


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MMsINC code: MMs00078711

Type: Neutral
Formula: C₂₀H₂₀O₃

SMILES:

O1c2c(ccc(OCc3ccccc3)c2)C(C)=C(CCC)C1=O

InChI:

InChI=1/C20H20O3/c1-3-7-18-14(2)17-11-10-16(12-19(17)23-20(18)21)22-13-15-8-5-4-6-9-15/h4-6,8-12H,3,7,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9018 kcal/mol

Physical Properties
Molecular Weight: 308.377 g/mol	logS: -5.96707	SlogP: 5.0246	Reactive groups: 0

Topological Properties
Globularity: 0.0387954	Sterimol/B1: 3.08653	Sterimol/B2: 4.15661	Sterimol/B3: 4.16211
Sterimol/B4: 4.35805	Sterimol/L: 19.345

Surface and Volume Properties
Accessible surface: 585.339	Positive charged surface: 344.645	Negative charged surface: 240.694	Volume: 311.875
Hydrophobic surface: 499.954	Hydrophilic surface: 85.385

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.