MMsINC Database Search


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MMsINC code: MMs02871663

Type: Neutral
Formula: C₁₂H₁₆O₂

SMILES:

O(CCC)c1ccc(cc1)C(=O)CC

InChI:

InChI=1/C12H16O2/c1-3-9-14-11-7-5-10(6-8-11)12(13)4-2/h5-8H,3-4,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3101 kcal/mol

Physical Properties
Molecular Weight: 192.258 g/mol	logS: -2.47828	SlogP: 3.0681	Reactive groups: 0

Topological Properties
Globularity: 0.0183794	Sterimol/B1: 2.26033	Sterimol/B2: 2.37505	Sterimol/B3: 2.37579
Sterimol/B4: 5.55197	Sterimol/L: 15.3126

Surface and Volume Properties
Accessible surface: 441.416	Positive charged surface: 295.006	Negative charged surface: 146.41	Volume: 204.75
Hydrophobic surface: 358.063	Hydrophilic surface: 83.353

Pharmacophoric Properties
Hydrogen bond donors: 0	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.