MMsINC Database Search


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MMsINC code: MMs01584295

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₆

SMILES:

Clc1ccc(cc1)C(OCC(=O)Nc1ccc([N+](=O)[O-])cc1OC)=O

InChI:

InChI=1/C16H13ClN2O6/c1-24-14-8-12(19(22)23)6-7-13(14)18-15(20)9-25-16(21)10-2-4-11(17)5-3-10/h2-8H,9H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.129 kcal/mol

Physical Properties
Molecular Weight: 364.741 g/mol	logS: -5.33794	SlogP: 3.0523	Reactive groups: 0

Topological Properties
Globularity: 0.0126632	Sterimol/B1: 2.39333	Sterimol/B2: 2.56254	Sterimol/B3: 3.52424
Sterimol/B4: 7.88046	Sterimol/L: 19.4096

Surface and Volume Properties
Accessible surface: 600.89	Positive charged surface: 300.237	Negative charged surface: 300.654	Volume: 305.875
Hydrophobic surface: 432.589	Hydrophilic surface: 168.301

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.