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MMsINC code: MMs02346161

Type: Neutral
Formula: C₁₆H₁₄O₄

SMILES:

OC(=O)c1ccccc1-c1ccccc1CCC(O)=O

InChI:

InChI=1/C16H14O4/c17-15(18)10-9-11-5-1-2-6-12(11)13-7-3-4-8-14(13)16(19)20/h1-8H,9-10H2,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3699 kcal/mol

Physical Properties
Molecular Weight: 270.284 g/mol	logS: -3.69345	SlogP: 3.06897	Reactive groups: 0

Topological Properties
Globularity: 0.430871	Sterimol/B1: 4.00467	Sterimol/B2: 4.00865	Sterimol/B3: 5.49361
Sterimol/B4: 6.2473	Sterimol/L: 11.9302

Surface and Volume Properties
Accessible surface: 474.219	Positive charged surface: 275.544	Negative charged surface: 197.29	Volume: 253.375
Hydrophobic surface: 311.5	Hydrophilic surface: 162.719

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

MMs02346162
NCID-ZINC01721300