MMsINC Database Search


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

MMsINC code: MMs03524729

Type: Ionized
Formula: C₁₁H₁₂NO₃-

SMILES:

O=C(NCC(=O)[O-])Cc1ccccc1C

InChI:

InChI=1/C11H13NO3/c1-8-4-2-3-5-9(8)6-10(13)12-7-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1901 kcal/mol

Physical Properties
Molecular Weight: 206.221 g/mol	logS: -2.32269	SlogP: -0.59641	Reactive groups: 0

Topological Properties
Globularity: 0.0884861	Sterimol/B1: 2.50384	Sterimol/B2: 2.92643	Sterimol/B3: 3.57903
Sterimol/B4: 5.84643	Sterimol/L: 13.5079

Surface and Volume Properties
Accessible surface: 413.314	Positive charged surface: 226.787	Negative charged surface: 186.526	Volume: 199.5
Hydrophobic surface: 282.324	Hydrophilic surface: 130.99

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:

MMs03524728
PUBCHEM-ZINC06071869