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MMsINC code: MMs03261069

Type: Neutral
Formula: C₁₈H₁₆O₄

SMILES:

O(C(\C=C\C)c1ccccc1)C(=O)c1ccccc1C(O)=O

InChI:

InChI=1/C18H16O4/c1-2-8-16(13-9-4-3-5-10-13)22-18(21)15-12-7-6-11-14(15)17(19)20/h2-12,16H,1H3,(H,19,20)/b8-2+/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4208 kcal/mol

Physical Properties
Molecular Weight: 296.322 g/mol	logS: -4.33054	SlogP: 3.9545	Reactive groups: 0

Topological Properties
Globularity: 0.196174	Sterimol/B1: 2.16134	Sterimol/B2: 2.85558	Sterimol/B3: 5.39797
Sterimol/B4: 8.6393	Sterimol/L: 13.8301

Surface and Volume Properties
Accessible surface: 548.954	Positive charged surface: 308.654	Negative charged surface: 240.3	Volume: 289.125
Hydrophobic surface: 432.11	Hydrophilic surface: 116.844

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03261070
PUBCHEM-ZINC05412892