MMsINC Database Search


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

MMsINC code: MMs00701968

Type: Ionized
Formula: C₁₃H₁₆NO₃-

SMILES:

O=C(NCCCc1ccccc1)CCC(=O)[O-]

InChI:

InChI=1/C13H17NO3/c15-12(8-9-13(16)17)14-10-4-7-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,14,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.0481 kcal/mol

Physical Properties
Molecular Weight: 234.275 g/mol	logS: -1.81438	SlogP: 0.26547	Reactive groups: 0

Topological Properties
Globularity: 0.0565144	Sterimol/B1: 3.07626	Sterimol/B2: 3.63931	Sterimol/B3: 3.64508
Sterimol/B4: 4.58001	Sterimol/L: 17.5928

Surface and Volume Properties
Accessible surface: 498	Positive charged surface: 300.05	Negative charged surface: 197.951	Volume: 234.625
Hydrophobic surface: 349.287	Hydrophilic surface: 148.713

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:

MMs00701967
CHEMBRIDGE-ZINC02085433