MMsINC Database Search


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

MMsINC code: MMs02864823

Type: Ionized
Formula: C₁₃H₁₆NO₃-

SMILES:

O=C(NC(CCC)(C(=O)[O-])C)c1ccccc1

InChI:

InChI=1/C13H17NO3/c1-3-9-13(2,12(16)17)14-11(15)10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H,14,15)(H,16,17)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5558 kcal/mol

Physical Properties
Molecular Weight: 234.275 g/mol	logS: -3.15871	SlogP: 0.7251	Reactive groups: 0

Topological Properties
Globularity: 0.0750159	Sterimol/B1: 2.59105	Sterimol/B2: 2.76087	Sterimol/B3: 4.85235
Sterimol/B4: 5.73655	Sterimol/L: 14.5259

Surface and Volume Properties
Accessible surface: 466.039	Positive charged surface: 260.87	Negative charged surface: 205.168	Volume: 235
Hydrophobic surface: 335.017	Hydrophilic surface: 131.022

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02864822
PUBCHEM-ZINC02045935