MMsINC Database Search


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MMsINC code: MMs02543864

Type: Neutral
Formula: C₁₀H₁₂O₂

SMILES:

Oc1ccc(cc1C(=O)C)CC

InChI:

InChI=1/C10H12O2/c1-3-8-4-5-10(12)9(6-8)7(2)11/h4-6,12H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0608 kcal/mol

Physical Properties
Molecular Weight: 164.204 g/mol	logS: -2.32434	SlogP: 2.15717	Reactive groups: 0

Topological Properties
Globularity: 0.0739125	Sterimol/B1: 2.07747	Sterimol/B2: 3.10752	Sterimol/B3: 3.39122
Sterimol/B4: 5.75164	Sterimol/L: 10.7793

Surface and Volume Properties
Accessible surface: 368.353	Positive charged surface: 229.786	Negative charged surface: 138.567	Volume: 168.125
Hydrophobic surface: 265.942	Hydrophilic surface: 102.411

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.