MMsINC Database Search


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MMsINC code: MMs00052767

Type: Neutral
Formula: C₁₂H₁₀O₂

SMILES:

o1c(ccc1C)-c1ccc(cc1)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3125 kcal/mol

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

Topological Properties
Globularity: 0.0062636	Sterimol/B1: 2.10124	Sterimol/B2: 2.5124	Sterimol/B3: 2.86173
Sterimol/B4: 4.89669	Sterimol/L: 13.8325

Surface and Volume Properties
Accessible surface: 400.578	Positive charged surface: 223.268	Negative charged surface: 177.31	Volume: 187.125
Hydrophobic surface: 332.72	Hydrophilic surface: 67.858

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.