MMsINC Database Search


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MMsINC code: MMs02813097

Type: Neutral
Formula: C₇H₈O₄

SMILES:

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

InChI:

InChI=1/C7H8O4/c1-5(4-7(10)11)2-3-6(8)9/h2-4H,1H3,(H,8,9)(H,10,11)/b3-2+,5-4-


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1267 kcal/mol

Physical Properties
Molecular Weight: 156.137 g/mol	logS: -0.92426	SlogP: 0.6581	Reactive groups: 0

Topological Properties
Globularity: 0.0154919	Sterimol/B1: 2.01914	Sterimol/B2: 2.05755	Sterimol/B3: 2.49498
Sterimol/B4: 5.98611	Sterimol/L: 11.3962

Surface and Volume Properties
Accessible surface: 339.77	Positive charged surface: 179.651	Negative charged surface: 160.119	Volume: 140.25
Hydrophobic surface: 143.048	Hydrophilic surface: 196.722

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

MMs02813099
PUBCHEM-ZINC01529853