MMsINC Database Search


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MMsINC code: MMs00020438

Type: Neutral
Formula: C₁₁H₁₂O₂

SMILES:

Oc1ccc(cc1CC=C)C(=O)C

InChI:

InChI=1/C11H12O2/c1-3-4-10-7-9(8(2)12)5-6-11(10)13/h3,5-7,13H,1,4H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2313 kcal/mol

Physical Properties
Molecular Weight: 176.215 g/mol	logS: -2.49336	SlogP: 2.32327	Reactive groups: 0

Topological Properties
Globularity: 0.0660117	Sterimol/B1: 2.89657	Sterimol/B2: 3.06409	Sterimol/B3: 3.58314
Sterimol/B4: 4.80636	Sterimol/L: 12.5861

Surface and Volume Properties
Accessible surface: 387.307	Positive charged surface: 231.459	Negative charged surface: 155.849	Volume: 183.875
Hydrophobic surface: 264.253	Hydrophilic surface: 123.054

Pharmacophoric Properties
Hydrogen bond donors: 1	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.