MMsINC Database Search


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MMsINC code: MMs03400133

Type: Neutral
Formula: C₁₂H₁₈O₃

SMILES:

O(C)c1cc(O)cc(CCCCC)c1O

InChI:

InChI=1/C12H18O3/c1-3-4-5-6-9-7-10(13)8-11(15-2)12(9)14/h7-8,13-14H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5179 kcal/mol

Physical Properties
Molecular Weight: 210.273 g/mol	logS: -2.93271	SlogP: 2.83907	Reactive groups: 0

Topological Properties
Globularity: 0.0636948	Sterimol/B1: 2.59628	Sterimol/B2: 3.60653	Sterimol/B3: 3.70671
Sterimol/B4: 5.16508	Sterimol/L: 14.4703

Surface and Volume Properties
Accessible surface: 458.737	Positive charged surface: 350.718	Negative charged surface: 108.019	Volume: 218.125
Hydrophobic surface: 337.865	Hydrophilic surface: 120.872

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.