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MMsINC code: MMs02465292

Type: Neutral
Formula: C₁₂H₁₀O₄

SMILES:

O=C1c2c(CCC1C(=O)C(O)=O)cccc2

InChI:

InChI=1/C12H10O4/c13-10-8-4-2-1-3-7(8)5-6-9(10)11(14)12(15)16/h1-4,9H,5-6H2,(H,15,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.298 kcal/mol

Physical Properties
Molecular Weight: 218.208 g/mol	logS: -2.47255	SlogP: 1.08537	Reactive groups: 0

Topological Properties
Globularity: 0.0588228	Sterimol/B1: 3.12503	Sterimol/B2: 3.42523	Sterimol/B3: 3.92925
Sterimol/B4: 4.46717	Sterimol/L: 13.2588

Surface and Volume Properties
Accessible surface: 401.356	Positive charged surface: 214.562	Negative charged surface: 186.795	Volume: 194
Hydrophobic surface: 245.081	Hydrophilic surface: 156.275

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

MMs02465293
NCID-ZINC05479657