MMsINC Database Search


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MMsINC code: MMs03494203

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

O(C)c1cc(ccc1OC)\C=C\CCO

InChI:

InChI=1/C12H16O3/c1-14-11-7-6-10(5-3-4-8-13)9-12(11)15-2/h3,5-7,9,13H,4,8H2,1-2H3/b5-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6845 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -1.95785	SlogP: 2.0994	Reactive groups: 0

Topological Properties
Globularity: 0.0310095	Sterimol/B1: 1.969	Sterimol/B2: 2.82193	Sterimol/B3: 3.19658
Sterimol/B4: 7.5769	Sterimol/L: 14.6488

Surface and Volume Properties
Accessible surface: 460.734	Positive charged surface: 353.335	Negative charged surface: 107.399	Volume: 214.25
Hydrophobic surface: 380.22	Hydrophilic surface: 80.514

Pharmacophoric Properties
Hydrogen bond donors: 1	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.