MMsINC Database Search


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MMsINC code: MMs00499819

Type: Ionized
Formula: C₁₃H₁₂NO₅-

SMILES:

O1c2cc(ccc2OC1)CN1CC(CC1=O)C(=O)[O-]

InChI:

InChI=1/C13H13NO5/c15-12-4-9(13(16)17)6-14(12)5-8-1-2-10-11(3-8)19-7-18-10/h1-3,9H,4-7H2,(H,16,17)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.6253 kcal/mol

Physical Properties
Molecular Weight: 262.241 g/mol	logS: -1.42365	SlogP: -0.2199	Reactive groups: 0

Topological Properties
Globularity: 0.115661	Sterimol/B1: 2.96071	Sterimol/B2: 4.02955	Sterimol/B3: 4.3125
Sterimol/B4: 4.42315	Sterimol/L: 13.474

Surface and Volume Properties
Accessible surface: 447.785	Positive charged surface: 273.792	Negative charged surface: 173.993	Volume: 230
Hydrophobic surface: 276.368	Hydrophilic surface: 171.417

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00499818
CHEMBLOCK-ZINC00113119