MMsINC Database Search


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MMsINC code: MMs02791899

Type: Neutral
Formula: C₁₆H₁₆O₂

SMILES:

O(C(=O)c1ccccc1-c1cc(ccc1)CC)C

InChI:

InChI=1/C16H16O2/c1-3-12-7-6-8-13(11-12)14-9-4-5-10-15(14)16(17)18-2/h4-11H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.02 kcal/mol

Physical Properties
Molecular Weight: 240.302 g/mol	logS: -5.18213	SlogP: 3.70257	Reactive groups: 0

Topological Properties
Globularity: 0.0923908	Sterimol/B1: 3.16715	Sterimol/B2: 4.01908	Sterimol/B3: 5.25059
Sterimol/B4: 5.40226	Sterimol/L: 13.2968

Surface and Volume Properties
Accessible surface: 484.686	Positive charged surface: 325.597	Negative charged surface: 156.071	Volume: 249.125
Hydrophobic surface: 442.247	Hydrophilic surface: 42.439

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.