MMsINC Database Search


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MMsINC code: MMs02678139

Type: Neutral
Formula: C₁₆H₁₆O₂

SMILES:

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

InChI:

InChI=1/C16H16O2/c1-13(14-8-4-2-5-9-14)16(18-12-17)15-10-6-3-7-11-15/h2-13,16H,1H3/t13-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2617 kcal/mol

Physical Properties
Molecular Weight: 240.302 g/mol	logS: -3.69403	SlogP: 3.7999	Reactive groups: 0

Topological Properties
Globularity: 0.166391	Sterimol/B1: 2.02197	Sterimol/B2: 3.1586	Sterimol/B3: 4.54216
Sterimol/B4: 7.2427	Sterimol/L: 14.2486

Surface and Volume Properties
Accessible surface: 474.961	Positive charged surface: 270.154	Negative charged surface: 204.807	Volume: 251.25
Hydrophobic surface: 394.133	Hydrophilic surface: 80.828

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.