MMsINC Database Search


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MMsINC code: MMs02431620

Type: Ionized
Formula: C₉H₁₁O₅-

SMILES:

OC1C2CC(C1)C(C(=O)[O-])C2C(O)=O

InChI:

InChI=1/C9H12O5/c10-5-2-3-1-4(5)7(9(13)14)6(3)8(11)12/h3-7,10H,1-2H2,(H,11,12)(H,13,14)/p-1/t3-,4+,5+,6+,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5889 kcal/mol

Physical Properties
Molecular Weight: 199.182 g/mol	logS: -0.00697	SlogP: -1.546	Reactive groups: 0

Topological Properties
Globularity: 0.392921	Sterimol/B1: 2.51797	Sterimol/B2: 3.55122	Sterimol/B3: 4.59561
Sterimol/B4: 4.64048	Sterimol/L: 9.19834

Surface and Volume Properties
Accessible surface: 347.972	Positive charged surface: 201.953	Negative charged surface: 146.019	Volume: 168.375
Hydrophobic surface: 154.207	Hydrophilic surface: 193.765

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 5

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:

Parent related molecule:

MMs02431619
NCID-ZINC05046133