MMsINC Database Search


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MMsINC code: MMs01378691

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₇

SMILES:

Clc1ccc(OCC(OCC(=O)NC(=O)c2cc([N+](=O)[O-])ccc2)=O)cc1

InChI:

InChI=1/C17H13ClN2O7/c18-12-4-6-14(7-5-12)26-10-16(22)27-9-15(21)19-17(23)11-2-1-3-13(8-11)20(24)25/h1-8H,9-10H2,(H,19,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.139 kcal/mol

Physical Properties
Molecular Weight: 392.751 g/mol	logS: -5.69573	SlogP: 2.1268	Reactive groups: 1

Topological Properties
Globularity: 0.00226771	Sterimol/B1: 2.37535	Sterimol/B2: 2.37598	Sterimol/B3: 2.55007
Sterimol/B4: 6.18932	Sterimol/L: 23.6136

Surface and Volume Properties
Accessible surface: 643.275	Positive charged surface: 280.72	Negative charged surface: 362.555	Volume: 324.125
Hydrophobic surface: 433.704	Hydrophilic surface: 209.571

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.