MMsINC Database Search


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MMsINC code: MMs00054047

Type: Neutral
Formula: C₁₂H₁₆O₂

SMILES:

O(C(=O)c1ccc(cc1)CCCC)C

InChI:

InChI=1/C12H16O2/c1-3-4-5-10-6-8-11(9-7-10)12(13)14-2/h6-9H,3-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1217 kcal/mol

Physical Properties
Molecular Weight: 192.258 g/mol	logS: -3.78619	SlogP: 2.81577	Reactive groups: 0

Topological Properties
Globularity: 0.0554543	Sterimol/B1: 2.24035	Sterimol/B2: 2.83654	Sterimol/B3: 4.36259
Sterimol/B4: 4.41528	Sterimol/L: 15.3704

Surface and Volume Properties
Accessible surface: 442.075	Positive charged surface: 314.688	Negative charged surface: 127.387	Volume: 206.5
Hydrophobic surface: 380.236	Hydrophilic surface: 61.839

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.