MMsINC Database Search


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MMsINC code: MMs02635946

Type: Neutral
Formula: C₁₂H₁₄O₂

SMILES:

Oc1ccc(cc1)C1CCC(=O)CC1

InChI:

InChI=1/C12H14O2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-2,5-6,10,13H,3-4,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7224 kcal/mol

Physical Properties
Molecular Weight: 190.242 g/mol	logS: -1.89354	SlogP: 2.6189	Reactive groups: 0

Topological Properties
Globularity: 0.157891	Sterimol/B1: 2.46532	Sterimol/B2: 3.42249	Sterimol/B3: 3.79121
Sterimol/B4: 4.98526	Sterimol/L: 12.8015

Surface and Volume Properties
Accessible surface: 395.308	Positive charged surface: 250.472	Negative charged surface: 144.836	Volume: 192.5
Hydrophobic surface: 298.746	Hydrophilic surface: 96.562

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.