MMsINC Database Search


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MMsINC code: MMs03236159

Type: Neutral
Formula: C₁₂H₁₆O₂

SMILES:

OC(C(=O)CCC)(C)c1ccccc1

InChI:

InChI=1/C12H16O2/c1-3-7-11(13)12(2,14)10-8-5-4-6-9-10/h4-6,8-9,14H,3,7H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3362 kcal/mol

Physical Properties
Molecular Weight: 192.258 g/mol	logS: -2.53881	SlogP: 2.5748	Reactive groups: 1

Topological Properties
Globularity: 0.162403	Sterimol/B1: 2.69019	Sterimol/B2: 3.60201	Sterimol/B3: 4.01879
Sterimol/B4: 4.92333	Sterimol/L: 13.1501

Surface and Volume Properties
Accessible surface: 416.142	Positive charged surface: 259.273	Negative charged surface: 156.869	Volume: 204.5
Hydrophobic surface: 327.006	Hydrophilic surface: 89.136

Pharmacophoric Properties
Hydrogen bond donors: 1	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.