MMsINC Database Search


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MMsINC code: MMs03267490

Type: Neutral
Formula: C₁₂H₁₆O₂

SMILES:

O(C(CC(=O)CC)c1ccccc1)C

InChI:

InChI=1/C12H16O2/c1-3-11(13)9-12(14-2)10-7-5-4-6-8-10/h4-8,12H,3,9H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5468 kcal/mol

Physical Properties
Molecular Weight: 192.258 g/mol	logS: -1.92348	SlogP: 2.8388	Reactive groups: 1

Topological Properties
Globularity: 0.118332	Sterimol/B1: 3.11366	Sterimol/B2: 3.58379	Sterimol/B3: 3.69534
Sterimol/B4: 5.57611	Sterimol/L: 13.6895

Surface and Volume Properties
Accessible surface: 433.548	Positive charged surface: 305.517	Negative charged surface: 128.031	Volume: 208.75
Hydrophobic surface: 387.68	Hydrophilic surface: 45.868

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.