MMsINC Database Search


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MMsINC code: MMs00052766

Type: Neutral
Formula: C₁₂H₁₀O₂

SMILES:

o1c(ccc1C)-c1ccccc1C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8962 kcal/mol

Physical Properties
Molecular Weight: 186.21 g/mol	logS: -3.69821	SlogP: 3.06752	Reactive groups: 1

Topological Properties
Globularity: 0.0556476	Sterimol/B1: 2.4047	Sterimol/B2: 3.57541	Sterimol/B3: 4.40205
Sterimol/B4: 4.41094	Sterimol/L: 12.4726

Surface and Volume Properties
Accessible surface: 395.462	Positive charged surface: 219.83	Negative charged surface: 175.633	Volume: 186.25
Hydrophobic surface: 330.5	Hydrophilic surface: 64.962

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.