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MMsINC code: MMs03465241

Type: Neutral
Formula: C₁₇H₁₆O₄

SMILES:

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

InChI:

InChI=1/C17H16O4/c1-2-15(11-3-7-13(8-4-11)16(18)19)12-5-9-14(10-6-12)17(20)21/h3-10,15H,2H2,1H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2893 kcal/mol

Physical Properties
Molecular Weight: 284.311 g/mol	logS: -4.4705	SlogP: 3.6249	Reactive groups: 0

Topological Properties
Globularity: 0.164151	Sterimol/B1: 2.22911	Sterimol/B2: 2.99951	Sterimol/B3: 4.44657
Sterimol/B4: 7.83465	Sterimol/L: 14.7596

Surface and Volume Properties
Accessible surface: 515.425	Positive charged surface: 299.111	Negative charged surface: 216.314	Volume: 272.875
Hydrophobic surface: 301.055	Hydrophilic surface: 214.37

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03465242
PUBCHEM-ZINC05964854