MMsINC Database Search


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MMsINC code: MMs02430387

Type: Neutral
Formula: C₁₁H₁₄O₅

SMILES:

O=C1CCCCC=C(C(O)=O)C1C(OC)=O

InChI:

InChI=1/C11H14O5/c1-16-11(15)9-7(10(13)14)5-3-2-4-6-8(9)12/h5,9H,2-4,6H2,1H3,(H,13,14)/b7-5+/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9789 kcal/mol

Physical Properties
Molecular Weight: 226.228 g/mol	logS: -1.54091	SlogP: 0.9297	Reactive groups: 0

Topological Properties
Globularity: 0.179356	Sterimol/B1: 2.88204	Sterimol/B2: 3.30813	Sterimol/B3: 3.8252
Sterimol/B4: 6.34779	Sterimol/L: 11.5092

Surface and Volume Properties
Accessible surface: 408.754	Positive charged surface: 283.58	Negative charged surface: 125.174	Volume: 201.625
Hydrophobic surface: 270.342	Hydrophilic surface: 138.412

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

MMs02430388
NCID-ZINC05029961