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MMsINC code: MMs02448987

Type: Neutral
Formula: C₉H₁₂O₅

SMILES:

O=C1CC(C(O)=O)C(C(O)=O)C1CC

InChI:

InChI=1/C9H12O5/c1-2-4-6(10)3-5(8(11)12)7(4)9(13)14/h4-5,7H,2-3H2,1H3,(H,11,12)(H,13,14)/t4-,5-,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.0536 kcal/mol

Physical Properties
Molecular Weight: 200.19 g/mol	logS: -0.0562	SlogP: 0.387	Reactive groups: 0

Topological Properties
Globularity: 0.153981	Sterimol/B1: 3.09163	Sterimol/B2: 3.53854	Sterimol/B3: 3.96666
Sterimol/B4: 4.58279	Sterimol/L: 11.4372

Surface and Volume Properties
Accessible surface: 368.522	Positive charged surface: 229.741	Negative charged surface: 138.78	Volume: 173.625
Hydrophobic surface: 158.492	Hydrophilic surface: 210.03

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs02448988
NCID-ZINC05208345