MMsINC Database Search


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MMsINC code: MMs02123377

Type: Ionized
Formula: C₁₃H₁₂NO₄-

SMILES:

O(C(=O)Cc1c2c([nH]c1C(=O)[O-])cccc2)CC

InChI:

InChI=1/C13H13NO4/c1-2-18-11(15)7-9-8-5-3-4-6-10(8)14-12(9)13(16)17/h3-6,14H,2,7H2,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.323 kcal/mol

Physical Properties
Molecular Weight: 246.242 g/mol	logS: -2.82796	SlogP: 0.63697	Reactive groups: 1

Topological Properties
Globularity: 0.0459341	Sterimol/B1: 3.1589	Sterimol/B2: 3.17586	Sterimol/B3: 4.10559
Sterimol/B4: 6.3541	Sterimol/L: 14.5731

Surface and Volume Properties
Accessible surface: 467.892	Positive charged surface: 266.54	Negative charged surface: 197.106	Volume: 226.25
Hydrophobic surface: 309.106	Hydrophilic surface: 158.786

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

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:

MMs02123376
KEYORGANICS-ZINC04105998