MMsINC Database Search


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

MMsINC code: MMs02705326

Type: Neutral
Formula: C₁₁H₁₂ClNO₄

SMILES:

ClC(Cc1ccccc1[N+](=O)[O-])C(OCC)=O

InChI:

InChI=1/C11H12ClNO4/c1-2-17-11(14)9(12)7-8-5-3-4-6-10(8)13(15)16/h3-6,9H,2,7H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9604 kcal/mol

Physical Properties
Molecular Weight: 257.673 g/mol	logS: -3.7108	SlogP: 2.72767	Reactive groups: 0

Topological Properties
Globularity: 0.0462298	Sterimol/B1: 3.29719	Sterimol/B2: 3.50673	Sterimol/B3: 4.31774
Sterimol/B4: 4.55804	Sterimol/L: 14.6118

Surface and Volume Properties
Accessible surface: 459.599	Positive charged surface: 220.37	Negative charged surface: 239.229	Volume: 221.5
Hydrophobic surface: 289.532	Hydrophilic surface: 170.067

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.