MMsINC Database Search


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MMsINC code: MMs02663122

Type: Neutral
Formula: C₁₆H₁₆O₄

SMILES:

O(C(=O)COc1ccc(OC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C16H16O4/c1-12-3-5-15(6-4-12)20-16(17)11-19-14-9-7-13(18-2)8-10-14/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7243 kcal/mol

Physical Properties
Molecular Weight: 272.3 g/mol	logS: -4.10006	SlogP: 2.98802	Reactive groups: 0

Topological Properties
Globularity: 0.0275861	Sterimol/B1: 3.18971	Sterimol/B2: 3.30109	Sterimol/B3: 3.76034
Sterimol/B4: 3.81188	Sterimol/L: 19.2089

Surface and Volume Properties
Accessible surface: 537.844	Positive charged surface: 344.455	Negative charged surface: 193.389	Volume: 265.25
Hydrophobic surface: 481.81	Hydrophilic surface: 56.034

Pharmacophoric Properties
Hydrogen bond donors: 0	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.