MMsINC Database Search


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MMsINC code: MMs02092755

Type: Neutral
Formula: C₁₃H₁₀O₂

SMILES:

O(c1ccccc1C=O)c1ccccc1

InChI:

InChI=1/C13H10O2/c14-10-11-6-4-5-9-13(11)15-12-7-2-1-3-8-12/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1194 kcal/mol

Physical Properties
Molecular Weight: 198.221 g/mol	logS: -3.1737	SlogP: 3.2914	Reactive groups: 1

Topological Properties
Globularity: 0.10391	Sterimol/B1: 3.32218	Sterimol/B2: 3.35851	Sterimol/B3: 4.16964
Sterimol/B4: 4.5924	Sterimol/L: 12.2529

Surface and Volume Properties
Accessible surface: 404.67	Positive charged surface: 229.819	Negative charged surface: 174.851	Volume: 195.875
Hydrophobic surface: 342.412	Hydrophilic surface: 62.258

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.