MMsINC Database Search


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MMsINC code: MMs02268468

Type: Neutral
Formula: C₉H₁₂O₄

SMILES:

O=C1CCCC(=O)C1(CC(O)=O)C

InChI:

InChI=1/C9H12O4/c1-9(5-8(12)13)6(10)3-2-4-7(9)11/h2-5H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.0986 kcal/mol

Physical Properties
Molecular Weight: 184.191 g/mol	logS: -0.2037	SlogP: 0.7895	Reactive groups: 0

Topological Properties
Globularity: 0.230396	Sterimol/B1: 2.01173	Sterimol/B2: 3.39471	Sterimol/B3: 4.54146
Sterimol/B4: 4.79981	Sterimol/L: 10.9203

Surface and Volume Properties
Accessible surface: 347.83	Positive charged surface: 213.323	Negative charged surface: 134.507	Volume: 167.125
Hydrophobic surface: 193.464	Hydrophilic surface: 154.366

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02268469
NCID-ZINC01620209