MMsINC Database Search


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MMsINC code: MMs01792327

Type: Ionized
Formula: C₁₃H₁₆NO₃-

SMILES:

O=C(NC(CCC(=O)[O-])CC)c1ccccc1

InChI:

InChI=1/C13H17NO3/c1-2-11(8-9-12(15)16)14-13(17)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,14,17)(H,15,16)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5363 kcal/mol

Physical Properties
Molecular Weight: 234.275 g/mol	logS: -2.39997	SlogP: 0.7251	Reactive groups: 0

Topological Properties
Globularity: 0.0895626	Sterimol/B1: 2.38526	Sterimol/B2: 2.9979	Sterimol/B3: 3.75867
Sterimol/B4: 8.70844	Sterimol/L: 13.2902

Surface and Volume Properties
Accessible surface: 471.438	Positive charged surface: 265.507	Negative charged surface: 205.931	Volume: 234.875
Hydrophobic surface: 324.829	Hydrophilic surface: 146.609

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

MMs01792326
IBS-ZINC02129494