MMsINC Database Search


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MMsINC code: MMs02518039

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

O1CCC(Cc2cc(OC)c(O)cc12)C

InChI:

InChI=1/C12H16O3/c1-8-3-4-15-11-7-10(13)12(14-2)6-9(11)5-8/h6-8,13H,3-5H2,1-2H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8536 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -2.22632	SlogP: 2.36187	Reactive groups: 0

Topological Properties
Globularity: 0.0751554	Sterimol/B1: 2.38044	Sterimol/B2: 2.38793	Sterimol/B3: 3.60877
Sterimol/B4: 6.61285	Sterimol/L: 11.379

Surface and Volume Properties
Accessible surface: 417.554	Positive charged surface: 323.38	Negative charged surface: 94.174	Volume: 208.125
Hydrophobic surface: 330.525	Hydrophilic surface: 87.029

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.