MMsINC Database Search


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MMsINC code: MMs02448989

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)=11.2996 kcal/mol

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

Topological Properties
Globularity: 0.125606	Sterimol/B1: 2.95707	Sterimol/B2: 3.42134	Sterimol/B3: 3.58729
Sterimol/B4: 5.64053	Sterimol/L: 11.7094

Surface and Volume Properties
Accessible surface: 370.621	Positive charged surface: 224.774	Negative charged surface: 145.848	Volume: 174.25
Hydrophobic surface: 147.834	Hydrophilic surface: 222.787

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02448990
NCID-ZINC05208346