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MMsINC code: MMs02131896

Type: Neutral
Formula: C₁₆H₁₄O₄

SMILES:

O(C(=O)c1ccccc1)c1ccccc1CCC(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5094 kcal/mol

Physical Properties
Molecular Weight: 270.284 g/mol	logS: -3.41173	SlogP: 2.92297	Reactive groups: 0

Topological Properties
Globularity: 0.116114	Sterimol/B1: 3.33874	Sterimol/B2: 3.64194	Sterimol/B3: 4.68671
Sterimol/B4: 6.82746	Sterimol/L: 14.0335

Surface and Volume Properties
Accessible surface: 501.605	Positive charged surface: 270.572	Negative charged surface: 231.034	Volume: 259.75
Hydrophobic surface: 379.908	Hydrophilic surface: 121.697

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

MMs02131897
MAYBRIDGE-ZINC00101928