MMsINC Database Search


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MMsINC code: MMs03214220

Type: Neutral
Formula: C₁₂H₁₆O₄

SMILES:

O(CC(O)CO)c1ccccc1OCC=C

InChI:

InChI=1/C12H16O4/c1-2-7-15-11-5-3-4-6-12(11)16-9-10(14)8-13/h2-6,10,13-14H,1,7-9H2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0445 kcal/mol

Physical Properties
Molecular Weight: 224.256 g/mol	logS: -1.57679	SlogP: 0.9834	Reactive groups: 0

Topological Properties
Globularity: 0.0405841	Sterimol/B1: 2.20173	Sterimol/B2: 2.53628	Sterimol/B3: 3.72596
Sterimol/B4: 8.47216	Sterimol/L: 14.2142

Surface and Volume Properties
Accessible surface: 480.571	Positive charged surface: 313.518	Negative charged surface: 167.054	Volume: 223.625
Hydrophobic surface: 310.945	Hydrophilic surface: 169.626

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.