MMsINC Database Search


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MMsINC code: MMs00655101

Type: Neutral
Formula: C₁₅H₁₄O₂

SMILES:

O(Cc1ccccc1)c1ccc(cc1C=O)C

InChI:

InChI=1/C15H14O2/c1-12-7-8-15(14(9-12)10-16)17-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9762 kcal/mol

Physical Properties
Molecular Weight: 226.275 g/mol	logS: -3.68319	SlogP: 3.65292	Reactive groups: 1

Topological Properties
Globularity: 0.0669654	Sterimol/B1: 3.3644	Sterimol/B2: 3.6156	Sterimol/B3: 3.6192
Sterimol/B4: 5.7542	Sterimol/L: 15.0245

Surface and Volume Properties
Accessible surface: 471.029	Positive charged surface: 279.318	Negative charged surface: 191.711	Volume: 235
Hydrophobic surface: 404.383	Hydrophilic surface: 66.646

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