MMsINC Database Search


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MMsINC code: MMs02308742

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3299 kcal/mol

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

Topological Properties
Globularity: 0.0423249	Sterimol/B1: 2.59616	Sterimol/B2: 3.40215	Sterimol/B3: 3.57954
Sterimol/B4: 3.72383	Sterimol/L: 15.893

Surface and Volume Properties
Accessible surface: 441.038	Positive charged surface: 290.546	Negative charged surface: 150.491	Volume: 208.25
Hydrophobic surface: 376.907	Hydrophilic surface: 64.131

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.