MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02215304

Type: Ionized
Formula: C₁₀H₁₀NO₃-

SMILES:

O=C([O-])c1cc(NC(=O)C)c(cc1)C

InChI:

InChI=1/C10H11NO3/c1-6-3-4-8(10(13)14)5-9(6)11-7(2)12/h3-5H,1-2H3,(H,11,12)(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.86 kcal/mol

Physical Properties
Molecular Weight: 192.194 g/mol	logS: -1.98465	SlogP: 0.31692	Reactive groups: 0

Topological Properties
Globularity: 0.0209912	Sterimol/B1: 2.37998	Sterimol/B2: 2.38557	Sterimol/B3: 2.38841
Sterimol/B4: 7.68404	Sterimol/L: 11.9402

Surface and Volume Properties
Accessible surface: 389.194	Positive charged surface: 195.031	Negative charged surface: 194.163	Volume: 182.375
Hydrophobic surface: 256.027	Hydrophilic surface: 133.167

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02215303
NCID-ZINC00394763