MMsINC Database Search


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MMsINC code: MMs00046585

Type: Neutral
Formula: C₁₂H₁₄O₂

SMILES:

O1C(CCC1=O)(Cc1ccccc1)C

InChI:

InChI=1/C12H14O2/c1-12(8-7-11(13)14-12)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1594 kcal/mol

Physical Properties
Molecular Weight: 190.242 g/mol	logS: -2.38782	SlogP: 2.32477	Reactive groups: 0

Topological Properties
Globularity: 0.113451	Sterimol/B1: 2.34474	Sterimol/B2: 2.39606	Sterimol/B3: 4.19239
Sterimol/B4: 6.01274	Sterimol/L: 11.843

Surface and Volume Properties
Accessible surface: 392.581	Positive charged surface: 229.692	Negative charged surface: 162.889	Volume: 195.375
Hydrophobic surface: 319.5	Hydrophilic surface: 73.081

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.