MMsINC Database Search


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MMsINC code: MMs02274302

Type: Neutral
Formula: C₁₂H₁₆O₂

SMILES:

O(C(=O)C)CC(Cc1ccccc1)C

InChI:

InChI=1/C12H16O2/c1-10(9-14-11(2)13)8-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1897 kcal/mol

Physical Properties
Molecular Weight: 192.258 g/mol	logS: -2.23898	SlogP: 2.42827	Reactive groups: 0

Topological Properties
Globularity: 0.0828176	Sterimol/B1: 2.17442	Sterimol/B2: 2.95414	Sterimol/B3: 3.82555
Sterimol/B4: 5.20206	Sterimol/L: 14.5053

Surface and Volume Properties
Accessible surface: 436.889	Positive charged surface: 274.413	Negative charged surface: 162.476	Volume: 206.25
Hydrophobic surface: 374.082	Hydrophilic surface: 62.807

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.