MMsINC Database Search


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MMsINC code: MMs02334142

Type: Neutral
Formula: C₁₆H₁₆O₂

SMILES:

O(C(=O)c1ccccc1-c1ccccc1)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8944 kcal/mol

Physical Properties
Molecular Weight: 240.302 g/mol	logS: -4.84741	SlogP: 3.9188	Reactive groups: 0

Topological Properties
Globularity: 0.128788	Sterimol/B1: 2.62116	Sterimol/B2: 4.3101	Sterimol/B3: 5.10161
Sterimol/B4: 6.54611	Sterimol/L: 11.9033

Surface and Volume Properties
Accessible surface: 491.56	Positive charged surface: 300.79	Negative charged surface: 187.701	Volume: 251.25
Hydrophobic surface: 441.264	Hydrophilic surface: 50.296

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.