MMsINC Database Search


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MMsINC code: MMs00665451

Type: Neutral
Formula: C₁₇H₁₁ClN₂O₅

SMILES:

Clc1ccccc1-c1noc(C)c1C(Oc1cc([N+](=O)[O-])ccc1)=O

InChI:

InChI=1/C17H11ClN2O5/c1-10-15(16(19-25-10)13-7-2-3-8-14(13)18)17(21)24-12-6-4-5-11(9-12)20(22)23/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.177 kcal/mol

Physical Properties
Molecular Weight: 358.737 g/mol	logS: -6.37838	SlogP: 4.43082	Reactive groups: 0

Topological Properties
Globularity: 0.0702775	Sterimol/B1: 2.38767	Sterimol/B2: 2.92455	Sterimol/B3: 4.58323
Sterimol/B4: 9.40934	Sterimol/L: 14.8461

Surface and Volume Properties
Accessible surface: 560.749	Positive charged surface: 211.875	Negative charged surface: 348.874	Volume: 299.375
Hydrophobic surface: 431.082	Hydrophilic surface: 129.667

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.