MMsINC Database Search


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MMsINC code: MMs00472486

Type: Ionized
Formula: C₁₃H₁₅N₂O₃-

SMILES:

O=C([O-])C(NC(=O)NC1CC1)Cc1ccccc1

InChI:

InChI=1/C13H16N2O3/c16-12(17)11(8-9-4-2-1-3-5-9)15-13(18)14-10-6-7-10/h1-5,10-11H,6-8H2,(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)=25.1919 kcal/mol

Physical Properties
Molecular Weight: 247.274 g/mol	logS: -2.24237	SlogP: -0.19083	Reactive groups: 1

Topological Properties
Globularity: 0.138472	Sterimol/B1: 2.55391	Sterimol/B2: 3.31754	Sterimol/B3: 3.54488
Sterimol/B4: 9.03329	Sterimol/L: 11.8143

Surface and Volume Properties
Accessible surface: 462.161	Positive charged surface: 273.829	Negative charged surface: 188.332	Volume: 241.25
Hydrophobic surface: 292.851	Hydrophilic surface: 169.31

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

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Parent related molecule:

MMs00472485
AURORAFEINCHEMIE-ZINC05156988