MMsINC Database Search


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MMsINC code: MMs02672689

Type: Neutral
Formula: C₁₅H₁₄O₂

SMILES:

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

InChI:

InChI=1/C15H14O2/c1-12(13-8-4-2-5-9-13)17-15(16)14-10-6-3-7-11-14/h2-12H,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2838 kcal/mol

Physical Properties
Molecular Weight: 226.275 g/mol	logS: -3.86172	SlogP: 3.7001	Reactive groups: 0

Topological Properties
Globularity: 0.072023	Sterimol/B1: 2.15678	Sterimol/B2: 2.29256	Sterimol/B3: 4.65218
Sterimol/B4: 6.2545	Sterimol/L: 14.1181

Surface and Volume Properties
Accessible surface: 469.82	Positive charged surface: 253.266	Negative charged surface: 216.554	Volume: 235.125
Hydrophobic surface: 417.416	Hydrophilic surface: 52.404

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

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.