MMsINC Database Search


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MMsINC code: MMs00052732

Type: Neutral
Formula: C₁₂H₁₀O₂

SMILES:

o1cccc1-c1cc(ccc1)C(=O)C

InChI:

InChI=1/C12H10O2/c1-9(13)10-4-2-5-11(8-10)12-6-3-7-14-12/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7661 kcal/mol

Physical Properties
Molecular Weight: 186.21 g/mol	logS: -3.69098	SlogP: 3.1492	Reactive groups: 0

Topological Properties
Globularity: 0.00698579	Sterimol/B1: 2.09856	Sterimol/B2: 2.512	Sterimol/B3: 3.40884
Sterimol/B4: 5.3342	Sterimol/L: 13.1487

Surface and Volume Properties
Accessible surface: 394.916	Positive charged surface: 193.994	Negative charged surface: 200.922	Volume: 186.375
Hydrophobic surface: 346.045	Hydrophilic surface: 48.871

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.