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MMsINC code: MMs01637008

Type: Neutral
Formula: C₁₃H₁₇N₂O₃-

SMILES:

O=C([O-])c1ccc(cc1)CNC(=O)NCCCC

InChI:

InChI=1/C13H18N2O3/c1-2-3-8-14-13(18)15-9-10-4-6-11(7-5-10)12(16)17/h4-7H,2-3,8-9H2,1H3,(H,16,17)(H2,14,15,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-12.3814 kcal/mol

Physical Properties
Molecular Weight: 249.29 g/mol	logS: -2.64628	SlogP: 0.9158	Reactive groups: 1

Topological Properties
Globularity: 0.0516886	Sterimol/B1: 2.45318	Sterimol/B2: 3.64243	Sterimol/B3: 3.6428
Sterimol/B4: 5.71993	Sterimol/L: 17.652

Surface and Volume Properties
Accessible surface: 520.216	Positive charged surface: 321.109	Negative charged surface: 199.107	Volume: 245.375
Hydrophobic surface: 335.171	Hydrophilic surface: 185.045

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Ions/Tautomers related molecules

MMs01637009
ENAMINE-ZINC05712659