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MMsINC code: MMs00051438

Type: Neutral
Formula: C₁₈H₁₆O₅

SMILES:

O(C(C(=O)c1ccccc1)c1ccccc1)C(=O)CCC(O)=O

InChI:

InChI=1/C18H16O5/c19-15(20)11-12-16(21)23-18(14-9-5-2-6-10-14)17(22)13-7-3-1-4-8-13/h1-10,18H,11-12H2,(H,19,20)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.542 kcal/mol

Physical Properties
Molecular Weight: 312.321 g/mol	logS: -3.62554	SlogP: 3.1141	Reactive groups: 1

Topological Properties
Globularity: 0.120837	Sterimol/B1: 2.54686	Sterimol/B2: 3.92887	Sterimol/B3: 3.9956
Sterimol/B4: 8.05785	Sterimol/L: 16.6525

Surface and Volume Properties
Accessible surface: 563.642	Positive charged surface: 311.432	Negative charged surface: 252.21	Volume: 295.375
Hydrophobic surface: 408.572	Hydrophilic surface: 155.07

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00051439
APOLLO-ZINC02245253