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MMsINC code: MMs01289866

Type: Neutral
Formula: C₁₆H₁₄O₄

SMILES:

O(C(=O)C)c1ccc(cc1C)-c1ccc(cc1)C(O)=O

InChI:

InChI=1/C16H14O4/c1-10-9-14(7-8-15(10)20-11(2)17)12-3-5-13(6-4-12)16(18)19/h3-9H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4315 kcal/mol

Physical Properties
Molecular Weight: 270.284 g/mol	logS: -4.29465	SlogP: 3.28552	Reactive groups: 0

Topological Properties
Globularity: 0.0173847	Sterimol/B1: 2.19572	Sterimol/B2: 2.29467	Sterimol/B3: 3.72829
Sterimol/B4: 6.11002	Sterimol/L: 16.8839

Surface and Volume Properties
Accessible surface: 490.658	Positive charged surface: 255.715	Negative charged surface: 224.843	Volume: 257
Hydrophobic surface: 359.799	Hydrophilic surface: 130.859

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01289867
ENAMINE-ZINC03077421