MMsINC Database Search


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MMsINC code: MMs02445595

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₆

SMILES:

Clc1cc(C(OC)=O)c(OCC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C16H13ClN2O6/c1-24-16(21)13-8-10(17)2-7-14(13)25-9-15(20)18-11-3-5-12(6-4-11)19(22)23/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)=113.134 kcal/mol

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

Topological Properties
Globularity: 0.0142102	Sterimol/B1: 2.06173	Sterimol/B2: 2.40549	Sterimol/B3: 3.04263
Sterimol/B4: 9.00321	Sterimol/L: 18.8195

Surface and Volume Properties
Accessible surface: 600.302	Positive charged surface: 311.887	Negative charged surface: 288.415	Volume: 303.625
Hydrophobic surface: 439.51	Hydrophilic surface: 160.792

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.