MMsINC Database Search


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MMsINC code: MMs00278288

Type: Ionized
Formula: C₁₁H₁₀NO₅-

SMILES:

O1c2c(OCC1CNC(=O)C(=O)[O-])cccc2

InChI:

InChI=1/C11H11NO5/c13-10(11(14)15)12-5-7-6-16-8-3-1-2-4-9(8)17-7/h1-4,7H,5-6H2,(H,12,13)(H,14,15)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4946 kcal/mol

Physical Properties
Molecular Weight: 236.203 g/mol	logS: -2.06334	SlogP: -1.3075	Reactive groups: 0

Topological Properties
Globularity: 0.0804921	Sterimol/B1: 3.07693	Sterimol/B2: 3.52363	Sterimol/B3: 3.96513
Sterimol/B4: 4.84216	Sterimol/L: 14.003

Surface and Volume Properties
Accessible surface: 435.226	Positive charged surface: 243.58	Negative charged surface: 191.645	Volume: 203.875
Hydrophobic surface: 267.507	Hydrophilic surface: 167.719

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00278287
ASINEX-ZINC02810486