MMsINC Database Search


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MMsINC code: MMs00629995

Type: Neutral
Formula: C₁₈H₁₈O₃

SMILES:

O(C(=O)c1cc(ccc1)C)CC(=O)c1ccc(cc1)CC

InChI:

InChI=1/C18H18O3/c1-3-14-7-9-15(10-8-14)17(19)12-21-18(20)16-6-4-5-13(2)11-16/h4-11H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6404 kcal/mol

Physical Properties
Molecular Weight: 282.339 g/mol	logS: -5.32892	SlogP: 3.59709	Reactive groups: 0

Topological Properties
Globularity: 0.0125524	Sterimol/B1: 2.04789	Sterimol/B2: 3.21216	Sterimol/B3: 3.54549
Sterimol/B4: 4.96723	Sterimol/L: 19.3176

Surface and Volume Properties
Accessible surface: 561.796	Positive charged surface: 327.194	Negative charged surface: 234.602	Volume: 287.5
Hydrophobic surface: 465.297	Hydrophilic surface: 96.499

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.