MMsINC Database Search


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

MMsINC code: MMs03039106

Type: Ionized
Formula: C₁₂H₁₆NO₃-

SMILES:

O(CCCC)c1cc(ccc1)C(N)C(=O)[O-]

InChI:

InChI=1/C12H17NO3/c1-2-3-7-16-10-6-4-5-9(8-10)11(13)12(14)15/h4-6,8,11H,2-3,7,13H2,1H3,(H,14,15)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3464 kcal/mol

Physical Properties
Molecular Weight: 222.264 g/mol	logS: -2.40067	SlogP: 0.7107	Reactive groups: 0

Topological Properties
Globularity: 0.0382684	Sterimol/B1: 2.76871	Sterimol/B2: 3.31277	Sterimol/B3: 3.9618
Sterimol/B4: 5.40957	Sterimol/L: 16.2411

Surface and Volume Properties
Accessible surface: 472.488	Positive charged surface: 294.391	Negative charged surface: 178.096	Volume: 222.25
Hydrophobic surface: 312.234	Hydrophilic surface: 160.254

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03039105
PUBCHEM-ZINC03676985