MMsINC Database Search


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MMsINC code: MMs00619954

Type: Neutral
Formula: C₂₀H₂₀O₃

SMILES:

O1c2c(ccc(OCc3ccccc3)c2C)C(=CC1=O)CCC

InChI:

InChI=1/C20H20O3/c1-3-7-16-12-19(21)23-20-14(2)18(11-10-17(16)20)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)=83.0906 kcal/mol

Physical Properties
Molecular Weight: 308.377 g/mol	logS: -6.11059	SlogP: 4.94292	Reactive groups: 0

Topological Properties
Globularity: 0.0495497	Sterimol/B1: 2.13648	Sterimol/B2: 3.37394	Sterimol/B3: 3.98885
Sterimol/B4: 8.3851	Sterimol/L: 17.3502

Surface and Volume Properties
Accessible surface: 583.822	Positive charged surface: 356.396	Negative charged surface: 227.426	Volume: 312.625
Hydrophobic surface: 494.996	Hydrophilic surface: 88.826

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.