MMsINC Database Search


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MMsINC code: MMs00052755

Type: Neutral
Formula: C₁₅H₁₄O₂

SMILES:

O(C)c1cc(ccc1)-c1ccc(cc1)C(=O)C

InChI:

InChI=1/C15H14O2/c1-11(16)12-6-8-13(9-7-12)14-4-3-5-15(10-14)17-2/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4915 kcal/mol

Physical Properties
Molecular Weight: 226.275 g/mol	logS: -4.17391	SlogP: 3.5648	Reactive groups: 0

Topological Properties
Globularity: 0.00721918	Sterimol/B1: 2.3751	Sterimol/B2: 2.3762	Sterimol/B3: 2.77648
Sterimol/B4: 5.49131	Sterimol/L: 15.2471

Surface and Volume Properties
Accessible surface: 459.594	Positive charged surface: 258.977	Negative charged surface: 189.545	Volume: 230.875
Hydrophobic surface: 408.449	Hydrophilic surface: 51.145

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.