MMsINC Database Search


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MMsINC code: MMs03070062

Type: Neutral
Formula: C₁₈H₂₀O₄

SMILES:

O(CC)c1cc(CC(O)=O)c(OCC)cc1-c1ccccc1

InChI:

InChI=1/C18H20O4/c1-3-21-16-12-15(13-8-6-5-7-9-13)17(22-4-2)10-14(16)11-18(19)20/h5-10,12H,3-4,11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6037 kcal/mol

Physical Properties
Molecular Weight: 300.354 g/mol	logS: -4.59731	SlogP: 3.77807	Reactive groups: 0

Topological Properties
Globularity: 0.0796899	Sterimol/B1: 2.57218	Sterimol/B2: 3.06043	Sterimol/B3: 3.56148
Sterimol/B4: 8.74792	Sterimol/L: 12.9758

Surface and Volume Properties
Accessible surface: 570.915	Positive charged surface: 379.778	Negative charged surface: 186.614	Volume: 298.875
Hydrophobic surface: 434.531	Hydrophilic surface: 136.384

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

MMs03070063
PUBCHEM-ZINC03750841