MMsINC Database Search


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MMsINC code: MMs00021311

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

Oc1ccc(cc1)C(OCCCCC)=O

InChI:

InChI=1/C12H16O3/c1-2-3-4-9-15-12(14)10-5-7-11(13)8-6-10/h5-8,13H,2-4,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6174 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -2.96408	SlogP: 2.7392	Reactive groups: 0

Topological Properties
Globularity: 0.0159947	Sterimol/B1: 2.39535	Sterimol/B2: 2.44558	Sterimol/B3: 3.84603
Sterimol/B4: 4.0875	Sterimol/L: 16.5161

Surface and Volume Properties
Accessible surface: 466.629	Positive charged surface: 316.219	Negative charged surface: 150.41	Volume: 214.75
Hydrophobic surface: 353.345	Hydrophilic surface: 113.284

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

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.