MMsINC Database Search


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MMsINC code: MMs03385270

Type: Neutral
Formula: C₁₂H₁₈O₃

SMILES:

O(C)c1cc(ccc1OC)C(O)CCC

InChI:

InChI=1/C12H18O3/c1-4-5-10(13)9-6-7-11(14-2)12(8-9)15-3/h6-8,10,13H,4-5H2,1-3H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3664 kcal/mol

Physical Properties
Molecular Weight: 210.273 g/mol	logS: -2.30086	SlogP: 2.6328	Reactive groups: 0

Topological Properties
Globularity: 0.0822387	Sterimol/B1: 2.21669	Sterimol/B2: 3.69233	Sterimol/B3: 4.80689
Sterimol/B4: 5.84935	Sterimol/L: 14.2964

Surface and Volume Properties
Accessible surface: 453.428	Positive charged surface: 351.003	Negative charged surface: 102.425	Volume: 220.375
Hydrophobic surface: 376.583	Hydrophilic surface: 76.845

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.