MMsINC Database Search


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MMsINC code: MMs02327747

Type: Ionized
Formula: C₁₀H₁₁N₂O₃-

SMILES:

O=C([O-])CNC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C10H12N2O3/c1-7-2-4-8(5-3-7)12-10(15)11-6-9(13)14/h2-5H,6H2,1H3,(H,13,14)(H2,11,12,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.4044 kcal/mol

Physical Properties
Molecular Weight: 207.209 g/mol	logS: -2.1584	SlogP: -0.13358	Reactive groups: 0

Topological Properties
Globularity: 0.0092136	Sterimol/B1: 2.38429	Sterimol/B2: 2.52109	Sterimol/B3: 3.4586
Sterimol/B4: 4.04339	Sterimol/L: 15.3411

Surface and Volume Properties
Accessible surface: 428.087	Positive charged surface: 240.861	Negative charged surface: 187.226	Volume: 193.875
Hydrophobic surface: 269.377	Hydrophilic surface: 158.71

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:

Parent related molecule:

MMs02327746
NCID-ZINC01697118