MMsINC Database Search


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MMsINC code: MMs00630146

Type: Neutral
Formula: C₂₀H₂₀O₄

SMILES:

O1c2c(ccc(OCc3cc(OC)ccc3)c2)C(C)=C(CC)C1=O

InChI:

InChI=1/C20H20O4/c1-4-17-13(2)18-9-8-16(11-19(18)24-20(17)21)23-12-14-6-5-7-15(10-14)22-3/h5-11H,4,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8449 kcal/mol

Physical Properties
Molecular Weight: 324.376 g/mol	logS: -5.50223	SlogP: 4.6431	Reactive groups: 0

Topological Properties
Globularity: 0.0437446	Sterimol/B1: 3.49217	Sterimol/B2: 4.21252	Sterimol/B3: 4.49831
Sterimol/B4: 4.56583	Sterimol/L: 19.5195

Surface and Volume Properties
Accessible surface: 596.9	Positive charged surface: 377.745	Negative charged surface: 219.155	Volume: 319.25
Hydrophobic surface: 499.333	Hydrophilic surface: 97.567

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.