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MMsINC code: MMs00790470

Type: Neutral
Formula: C₁₇H₂₀ClN₃O₄

SMILES:

Clc1cc([N+](=O)[O-])ccc1NC(=O)C1CC(=O)N(C1)C1CCCCC1

InChI:

InChI=1/C17H20ClN3O4/c18-14-9-13(21(24)25)6-7-15(14)19-17(23)11-8-16(22)20(10-11)12-4-2-1-3-5-12/h6-7,9,11-12H,1-5,8,10H2,(H,19,23)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8187 kcal/mol

Physical Properties
Molecular Weight: 365.817 g/mol	logS: -4.43645	SlogP: 3.3679	Reactive groups: 0

Topological Properties
Globularity: 0.0456557	Sterimol/B1: 3.48127	Sterimol/B2: 3.48577	Sterimol/B3: 3.77021
Sterimol/B4: 6.63669	Sterimol/L: 17.5786

Surface and Volume Properties
Accessible surface: 583.464	Positive charged surface: 322.345	Negative charged surface: 261.119	Volume: 323.75
Hydrophobic surface: 453.105	Hydrophilic surface: 130.359

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.