MMsINC Database Search


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MMsINC code: MMs00748883

Type: Neutral
Formula: C₂₀H₂₀O₃

SMILES:

O1c2c(ccc(OCc3ccccc3)c2)C(=CC1=O)CCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2326 kcal/mol

Physical Properties
Molecular Weight: 308.377 g/mol	logS: -6.46534	SlogP: 5.0246	Reactive groups: 0

Topological Properties
Globularity: 0.0485098	Sterimol/B1: 2.25829	Sterimol/B2: 2.96609	Sterimol/B3: 4.21634
Sterimol/B4: 9.11191	Sterimol/L: 17.5277

Surface and Volume Properties
Accessible surface: 590.835	Positive charged surface: 352.671	Negative charged surface: 238.164	Volume: 309.625
Hydrophobic surface: 492.994	Hydrophilic surface: 97.841

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.