MMsINC Database Search


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MMsINC code: MMs02252794

Type: Neutral
Formula: C₁₆H₁₆O₂

SMILES:

O(C(=O)c1ccccc1)Cc1cc(ccc1C)C

InChI:

InChI=1/C16H16O2/c1-12-8-9-13(2)15(10-12)11-18-16(17)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.925 kcal/mol

Physical Properties
Molecular Weight: 240.302 g/mol	logS: -4.48235	SlogP: 3.92684	Reactive groups: 0

Topological Properties
Globularity: 0.0112183	Sterimol/B1: 1.969	Sterimol/B2: 2.51226	Sterimol/B3: 2.51583
Sterimol/B4: 7.71041	Sterimol/L: 14.5469

Surface and Volume Properties
Accessible surface: 492.968	Positive charged surface: 274.663	Negative charged surface: 218.305	Volume: 251.5
Hydrophobic surface: 453.41	Hydrophilic surface: 39.558

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.