MMsINC Database Search


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MMsINC code: MMs00262165

Type: Neutral
Formula: C₂₀H₂₀O₃

SMILES:

O1c2c(ccc(OCCCCC)c2)C(=CC1=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9394 kcal/mol

Physical Properties
Molecular Weight: 308.377 g/mol	logS: -6.15829	SlogP: 4.42359	Reactive groups: 0

Topological Properties
Globularity: 0.0303837	Sterimol/B1: 3.31741	Sterimol/B2: 3.5402	Sterimol/B3: 3.96889
Sterimol/B4: 7.49622	Sterimol/L: 17.6221

Surface and Volume Properties
Accessible surface: 594.487	Positive charged surface: 375.673	Negative charged surface: 218.814	Volume: 310.5
Hydrophobic surface: 499.326	Hydrophilic surface: 95.161

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.