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MMsINC code: MMs03412735

Type: Neutral
Formula: C₁₁H₁₄O₅

SMILES:

o1c(CCC(O)=O)c(cc1CCC)C(O)=O

InChI:

InChI=1/C11H14O5/c1-2-3-7-6-8(11(14)15)9(16-7)4-5-10(12)13/h6H,2-5H2,1H3,(H,12,13)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.0825367 kcal/mol

Physical Properties
Molecular Weight: 226.228 g/mol	logS: -2.04902	SlogP: 1.94744	Reactive groups: 0

Topological Properties
Globularity: 0.0560773	Sterimol/B1: 2.59903	Sterimol/B2: 2.79551	Sterimol/B3: 3.12031
Sterimol/B4: 6.68866	Sterimol/L: 14.4962

Surface and Volume Properties
Accessible surface: 453.546	Positive charged surface: 298.109	Negative charged surface: 155.437	Volume: 209.875
Hydrophobic surface: 238.69	Hydrophilic surface: 214.856

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

MMs03412736
PUBCHEM-ZINC05844460