MMsINC Database Search


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MMsINC code: MMs02358061

Type: Neutral
Formula: C₂₀H₂₀O₄

SMILES:

OC(=O)c1ccccc1/C(=C(\C(O)=O)/c1ccccc1)/CCCC

InChI:

InChI=1/C20H20O4/c1-2-3-11-16(15-12-7-8-13-17(15)19(21)22)18(20(23)24)14-9-5-4-6-10-14/h4-10,12-13H,2-3,11H2,1H3,(H,21,22)(H,23,24)/b18-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2779 kcal/mol

Physical Properties
Molecular Weight: 324.376 g/mol	logS: -5.48305	SlogP: 4.5704	Reactive groups: 0

Topological Properties
Globularity: 0.259649	Sterimol/B1: 4.58301	Sterimol/B2: 4.72715	Sterimol/B3: 5.83826
Sterimol/B4: 5.98906	Sterimol/L: 14.6447

Surface and Volume Properties
Accessible surface: 546.535	Positive charged surface: 357.115	Negative charged surface: 189.42	Volume: 318
Hydrophobic surface: 400.145	Hydrophilic surface: 146.39

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

MMs02358062
NCID-ZINC01736756