MMsINC Database Search


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MMsINC code: MMs00453319

Type: Ionized
Formula: C₁₃H₁₇N₂O₃-

SMILES:

O=C([O-])C(NC(=O)NCCC)Cc1ccccc1

InChI:

InChI=1/C13H18N2O3/c1-2-8-14-13(18)15-11(12(16)17)9-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,16,17)(H2,14,15,18)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.3337 kcal/mol

Physical Properties
Molecular Weight: 249.29 g/mol	logS: -2.21897	SlogP: 0.05677	Reactive groups: 1

Topological Properties
Globularity: 0.0996591	Sterimol/B1: 3.06198	Sterimol/B2: 3.75662	Sterimol/B3: 4.97998
Sterimol/B4: 6.58934	Sterimol/L: 12.9558

Surface and Volume Properties
Accessible surface: 495.56	Positive charged surface: 311.103	Negative charged surface: 184.457	Volume: 248.875
Hydrophobic surface: 341.535	Hydrophilic surface: 154.025

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00453318
AURORAFEINCHEMIE-ZINC02419801