MMsINC Database Search


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MMsINC code: MMs02248998

Type: Neutral
Formula: C₁₆H₁₄O₂

SMILES:

O1C(C)(C1C(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H14O2/c1-16(13-10-6-3-7-11-13)15(18-16)14(17)12-8-4-2-5-9-12/h2-11,15H,1H3/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2978 kcal/mol

Physical Properties
Molecular Weight: 238.286 g/mol	logS: -4.07638	SlogP: 3.495	Reactive groups: 1

Topological Properties
Globularity: 0.346006	Sterimol/B1: 2.37819	Sterimol/B2: 2.8571	Sterimol/B3: 5.51646
Sterimol/B4: 7.59542	Sterimol/L: 10.5385

Surface and Volume Properties
Accessible surface: 440.409	Positive charged surface: 250.253	Negative charged surface: 190.156	Volume: 241.625
Hydrophobic surface: 393.598	Hydrophilic surface: 46.811

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.