MMsINC Database Search


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MMsINC code: MMs02337162

Type: Neutral
Formula: C₂₂H₂₀O₂

SMILES:

OC(CCC(=O)c1ccccc1)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H20O2/c23-21(18-10-4-1-5-11-18)16-17-22(24,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,24H,16-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.395 kcal/mol

Physical Properties
Molecular Weight: 316.4 g/mol	logS: -5.10674	SlogP: 4.8971	Reactive groups: 0

Topological Properties
Globularity: 0.110428	Sterimol/B1: 3.60395	Sterimol/B2: 4.07689	Sterimol/B3: 4.5688
Sterimol/B4: 6.25209	Sterimol/L: 16.3757

Surface and Volume Properties
Accessible surface: 576.942	Positive charged surface: 317.721	Negative charged surface: 259.221	Volume: 325.875
Hydrophobic surface: 520.041	Hydrophilic surface: 56.901

Pharmacophoric Properties
Hydrogen bond donors: 1	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.