MMsINC Database Search


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MMsINC code: MMs00594274

Type: Neutral
Formula: C₂₀H₂₀O₄

SMILES:

O1c2c(ccc(OC)c2)C(=O)C(Oc2ccc(cc2)CCC)=C1C

InChI:

InChI=1/C20H20O4/c1-4-5-14-6-8-15(9-7-14)24-20-13(2)23-18-12-16(22-3)10-11-17(18)19(20)21/h6-12H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7385 kcal/mol

Physical Properties
Molecular Weight: 324.376 g/mol	logS: -6.16143	SlogP: 4.53327	Reactive groups: 1

Topological Properties
Globularity: 0.0584261	Sterimol/B1: 2.37286	Sterimol/B2: 2.84519	Sterimol/B3: 4.5304
Sterimol/B4: 7.8299	Sterimol/L: 18.5069

Surface and Volume Properties
Accessible surface: 598.267	Positive charged surface: 385.431	Negative charged surface: 212.836	Volume: 316.625
Hydrophobic surface: 531.786	Hydrophilic surface: 66.481

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.