MMsINC Database Search


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MMsINC code: MMs02572699

Type: Neutral
Formula: C₁₈H₁₈O₃

SMILES:

O(C(=O)c1cc(C)c(cc1)C)C(C(=O)c1ccccc1)C

InChI:

InChI=1/C18H18O3/c1-12-9-10-16(11-13(12)2)18(20)21-14(3)17(19)15-7-5-4-6-8-15/h4-11,14H,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.826 kcal/mol

Physical Properties
Molecular Weight: 282.339 g/mol	logS: -5.14091	SlogP: 3.73164	Reactive groups: 0

Topological Properties
Globularity: 0.0447928	Sterimol/B1: 2.94923	Sterimol/B2: 3.06014	Sterimol/B3: 4.43055
Sterimol/B4: 5.2488	Sterimol/L: 17.3419

Surface and Volume Properties
Accessible surface: 545.898	Positive charged surface: 301.846	Negative charged surface: 244.053	Volume: 287
Hydrophobic surface: 464.589	Hydrophilic surface: 81.309

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.