MMsINC Database Search


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MMsINC code: MMs02662980

Type: Neutral
Formula: C₂₂H₁₈O₃

SMILES:

O(C(C(=O)c1ccccc1)c1ccccc1)C(=O)c1cc(ccc1)C

InChI:

InChI=1/C22H18O3/c1-16-9-8-14-19(15-16)22(24)25-21(18-12-6-3-7-13-18)20(23)17-10-4-2-5-11-17/h2-15,21H,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2229 kcal/mol

Physical Properties
Molecular Weight: 330.383 g/mol	logS: -6.10768	SlogP: 4.87152	Reactive groups: 0

Topological Properties
Globularity: 0.129077	Sterimol/B1: 2.52138	Sterimol/B2: 3.97663	Sterimol/B3: 5.75978
Sterimol/B4: 6.90594	Sterimol/L: 16.8479

Surface and Volume Properties
Accessible surface: 608.441	Positive charged surface: 319.689	Negative charged surface: 288.752	Volume: 330.5
Hydrophobic surface: 550.758	Hydrophilic surface: 57.683

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.