MMsINC Database Search


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MMsINC code: MMs03445797

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

Oc1ccccc1C(OCC(CC)C)=O

InChI:

InChI=1/C12H16O3/c1-3-9(2)8-15-12(14)10-6-4-5-7-11(10)13/h4-7,9,13H,3,8H2,1-2H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1126 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -2.65063	SlogP: 2.5951	Reactive groups: 0

Topological Properties
Globularity: 0.0401736	Sterimol/B1: 2.4085	Sterimol/B2: 3.90701	Sterimol/B3: 4.01826
Sterimol/B4: 4.44341	Sterimol/L: 14.6798

Surface and Volume Properties
Accessible surface: 441.982	Positive charged surface: 290.753	Negative charged surface: 151.229	Volume: 215.25
Hydrophobic surface: 327.284	Hydrophilic surface: 114.698

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.