MMsINC Database Search


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MMsINC code: MMs02997508

Type: Neutral
Formula: C₁₂H₁₂O₂

SMILES:

O1C(c2ccccc2)=C(CCC1=O)C

InChI:

InChI=1/C12H12O2/c1-9-7-8-11(13)14-12(9)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2169 kcal/mol

Physical Properties
Molecular Weight: 188.226 g/mol	logS: -2.58782	SlogP: 2.7546	Reactive groups: 0

Topological Properties
Globularity: 0.115591	Sterimol/B1: 2.30943	Sterimol/B2: 2.47619	Sterimol/B3: 4.21402
Sterimol/B4: 5.6796	Sterimol/L: 12.0795

Surface and Volume Properties
Accessible surface: 386.952	Positive charged surface: 230.081	Negative charged surface: 156.871	Volume: 189.5
Hydrophobic surface: 322.578	Hydrophilic surface: 64.374

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.