MMsINC Database Search


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MMsINC code: MMs01479162

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₅

SMILES:

Clc1ccc(cc1[N+](=O)[O-])C(OCC(=O)NCc1ccc(cc1)C)=O

InChI:

InChI=1/C17H15ClN2O5/c1-11-2-4-12(5-3-11)9-19-16(21)10-25-17(22)13-6-7-14(18)15(8-13)20(23)24/h2-8H,9-10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9869 kcal/mol

Physical Properties
Molecular Weight: 362.769 g/mol	logS: -5.70552	SlogP: 3.29622	Reactive groups: 0

Topological Properties
Globularity: 0.0244043	Sterimol/B1: 3.52416	Sterimol/B2: 3.61737	Sterimol/B3: 3.61829
Sterimol/B4: 5.20879	Sterimol/L: 21.0944

Surface and Volume Properties
Accessible surface: 624.416	Positive charged surface: 305.11	Negative charged surface: 319.307	Volume: 314.25
Hydrophobic surface: 456.051	Hydrophilic surface: 168.365

Pharmacophoric Properties
Hydrogen bond donors: 1	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.