MMsINC Database Search


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MMsINC code: MMs00700590

Type: Ionized
Formula: C₁₃H₁₆NO₃-

SMILES:

O=C(CCCCC(=O)[O-])c1cc(ccc1N)C

InChI:

InChI=1/C13H17NO3/c1-9-6-7-11(14)10(8-9)12(15)4-2-3-5-13(16)17/h6-8H,2-5,14H2,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2319 kcal/mol

Physical Properties
Molecular Weight: 234.275 g/mol	logS: -2.30826	SlogP: 1.07022	Reactive groups: 0

Topological Properties
Globularity: 0.0287981	Sterimol/B1: 2.05458	Sterimol/B2: 2.6146	Sterimol/B3: 2.76945
Sterimol/B4: 7.53675	Sterimol/L: 15.5069

Surface and Volume Properties
Accessible surface: 476.116	Positive charged surface: 298.107	Negative charged surface: 178.009	Volume: 234.25
Hydrophobic surface: 304.238	Hydrophilic surface: 171.878

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:

MMs00700589
CHEMBRIDGE-ZINC02026149