MMsINC Database Search


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MMsINC code: MMs00634748

Type: Neutral
Formula: C₁₈H₁₈O₃

SMILES:

O(C(=O)c1ccc(cc1)C(=O)c1c(cc(cc1C)C)C)C

InChI:

InChI=1/C18H18O3/c1-11-9-12(2)16(13(3)10-11)17(19)14-5-7-15(8-6-14)18(20)21-4/h5-10H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8798 kcal/mol

Physical Properties
Molecular Weight: 282.339 g/mol	logS: -5.26118	SlogP: 3.62946	Reactive groups: 0

Topological Properties
Globularity: 0.150756	Sterimol/B1: 2.55962	Sterimol/B2: 4.59069	Sterimol/B3: 4.85527
Sterimol/B4: 6.64084	Sterimol/L: 15.8518

Surface and Volume Properties
Accessible surface: 539.876	Positive charged surface: 334.009	Negative charged surface: 205.868	Volume: 288.625
Hydrophobic surface: 475.273	Hydrophilic surface: 64.603

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.