MMsINC Database Search


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MMsINC code: MMs00022038

Type: Neutral
Formula: C₁₁H₁₂O

SMILES:

O=C(C1CCC1)c1ccccc1

InChI:

InChI=1/C11H12O/c12-11(10-7-4-8-10)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5869 kcal/mol

Physical Properties
Molecular Weight: 160.216 g/mol	logS: -2.51387	SlogP: 2.6694	Reactive groups: 0

Topological Properties
Globularity: 0.0754929	Sterimol/B1: 3.2577	Sterimol/B2: 3.34482	Sterimol/B3: 3.5248
Sterimol/B4: 4.17594	Sterimol/L: 12.0584

Surface and Volume Properties
Accessible surface: 370.017	Positive charged surface: 102.09	Negative charged surface: 108.414	Volume: 171.625
Hydrophobic surface: 346.203	Hydrophilic surface: 23.814

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.