MMsINC Database Search


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MMsINC code: MMs02420383

Type: Ionized
Formula: C₁₀H₁₁O₅-

SMILES:

O=C1CCCC=C(C(=O)[O-])C1C(OC)=O

InChI:

InChI=1/C10H12O5/c1-15-10(14)8-6(9(12)13)4-2-3-5-7(8)11/h4,8H,2-3,5H2,1H3,(H,12,13)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.0003 kcal/mol

Physical Properties
Molecular Weight: 211.193 g/mol	logS: -1.28614	SlogP: -0.7951	Reactive groups: 0

Topological Properties
Globularity: 0.212994	Sterimol/B1: 2.81461	Sterimol/B2: 3.78662	Sterimol/B3: 4.82797
Sterimol/B4: 5.65902	Sterimol/L: 10.5433

Surface and Volume Properties
Accessible surface: 389.931	Positive charged surface: 233.365	Negative charged surface: 156.566	Volume: 187.125
Hydrophobic surface: 229.367	Hydrophilic surface: 160.564

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02420382
NCID-ZINC04963734