MMsINC Database Search


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MMsINC code: MMs00286131

Type: Neutral
Formula: C₁₈H₁₈O₃

SMILES:

OC(=O)c1ccc(cc1C(=O)c1ccccc1)C(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.049 kcal/mol

Physical Properties
Molecular Weight: 282.339 g/mol	logS: -5.44667	SlogP: 3.9133	Reactive groups: 0

Topological Properties
Globularity: 0.138736	Sterimol/B1: 3.50938	Sterimol/B2: 4.13603	Sterimol/B3: 5.03099
Sterimol/B4: 5.42422	Sterimol/L: 13.8855

Surface and Volume Properties
Accessible surface: 517.389	Positive charged surface: 297.706	Negative charged surface: 219.684	Volume: 282.125
Hydrophobic surface: 364.055	Hydrophilic surface: 153.334

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00286132
ASINEX-ZINC03108919