MMsINC Database Search


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MMsINC code: MMs02379942

Type: Neutral
Formula: C₁₂H₁₄O₃

SMILES:

O1CC1c1ccc(cc1)CCC(OC)=O

InChI:

InChI=1/C12H14O3/c1-14-12(13)7-4-9-2-5-10(6-3-9)11-8-15-11/h2-3,5-6,11H,4,7-8H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30 kcal/mol

Physical Properties
Molecular Weight: 206.241 g/mol	logS: -1.97504	SlogP: 1.95897	Reactive groups: 1

Topological Properties
Globularity: 0.0686994	Sterimol/B1: 2.74382	Sterimol/B2: 3.18572	Sterimol/B3: 3.98937
Sterimol/B4: 4.01046	Sterimol/L: 15.1333

Surface and Volume Properties
Accessible surface: 443.097	Positive charged surface: 291.766	Negative charged surface: 151.33	Volume: 208.125
Hydrophobic surface: 378.757	Hydrophilic surface: 64.34

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.