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MMsINC code: MMs02878251

Type: Neutral
Formula: C₁₆H₁₄O₄

SMILES:

O(CCOc1ccc(cc1)C=O)c1ccc(cc1)C=O

InChI:

InChI=1/C16H14O4/c17-11-13-1-5-15(6-2-13)19-9-10-20-16-7-3-14(12-18)4-8-16/h1-8,11-12H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6354 kcal/mol

Physical Properties
Molecular Weight: 270.284 g/mol	logS: -3.2922	SlogP: 2.7694	Reactive groups: 1

Topological Properties
Globularity: 0.0302696	Sterimol/B1: 2.25034	Sterimol/B2: 2.33029	Sterimol/B3: 3.76045
Sterimol/B4: 4.92312	Sterimol/L: 18.5024

Surface and Volume Properties
Accessible surface: 524.889	Positive charged surface: 323.128	Negative charged surface: 201.761	Volume: 260.25
Hydrophobic surface: 390.754	Hydrophilic surface: 134.135

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.