MMsINC Database Search


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MMsINC code: MMs00790471

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9738 kcal/mol

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

Topological Properties
Globularity: 0.0492888	Sterimol/B1: 2.65861	Sterimol/B2: 2.99142	Sterimol/B3: 4.14837
Sterimol/B4: 6.22186	Sterimol/L: 19.0841

Surface and Volume Properties
Accessible surface: 593.605	Positive charged surface: 333.57	Negative charged surface: 260.035	Volume: 322.75
Hydrophobic surface: 453.34	Hydrophilic surface: 140.265

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.