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MMsINC code: MMs02177516

Type: Neutral
Formula: C₂₁H₂₀O₃

SMILES:

OC1(CCC(CC1)(c1ccccc1)c1ccccc1)C#CC(O)=O

InChI:

InChI=1/C21H20O3/c22-19(23)11-12-20(24)13-15-21(16-14-20,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,24H,13-16H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9512 kcal/mol

Physical Properties
Molecular Weight: 320.388 g/mol	logS: -4.92784	SlogP: 3.36581	Reactive groups: 0

Topological Properties
Globularity: 0.230325	Sterimol/B1: 3.26866	Sterimol/B2: 3.44204	Sterimol/B3: 3.99473
Sterimol/B4: 8.85907	Sterimol/L: 13.9926

Surface and Volume Properties
Accessible surface: 555.623	Positive charged surface: 308.34	Negative charged surface: 247.283	Volume: 318.375
Hydrophobic surface: 401.421	Hydrophilic surface: 154.202

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02177517
MDPI-ZINC03844258