MMsINC Database Search


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MMsINC code: MMs00004521

Type: Neutral
Formula: C₁₃H₁₂O₂

SMILES:

O(CC)c1ccc2c(cccc2)c1C=O

InChI:

InChI=1/C13H12O2/c1-2-15-13-8-7-10-5-3-4-6-11(10)12(13)9-14/h3-9H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6962 kcal/mol

Physical Properties
Molecular Weight: 200.237 g/mol	logS: -3.64646	SlogP: 3.051	Reactive groups: 1

Topological Properties
Globularity: 0.0125247	Sterimol/B1: 2.37608	Sterimol/B2: 2.37748	Sterimol/B3: 4.40447
Sterimol/B4: 4.54874	Sterimol/L: 13.4407

Surface and Volume Properties
Accessible surface: 407.222	Positive charged surface: 249.754	Negative charged surface: 146.376	Volume: 201.75
Hydrophobic surface: 329.85	Hydrophilic surface: 77.372

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.