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MMsINC code: MMs02420382

Type: Neutral
Formula: C₁₀H₁₂O₅

SMILES:

O=C1CCCC=C(C(O)=O)C1C(OC)=O

InChI:

InChI=1/C10H12O5/c1-15-10(14)8-6(9(12)13)4-2-3-5-7(8)11/h4,8H,2-3,5H2,1H3,(H,12,13)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8882 kcal/mol

Physical Properties
Molecular Weight: 212.201 g/mol	logS: -1.02569	SlogP: 0.5396	Reactive groups: 0

Topological Properties
Globularity: 0.247441	Sterimol/B1: 2.54552	Sterimol/B2: 4.74012	Sterimol/B3: 4.99055
Sterimol/B4: 5.03089	Sterimol/L: 10.3018

Surface and Volume Properties
Accessible surface: 388.046	Positive charged surface: 249.923	Negative charged surface: 138.122	Volume: 186.75
Hydrophobic surface: 224.037	Hydrophilic surface: 164.009

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

MMs02420383
NCID-ZINC04963734