MMsINC Database Search


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MMsINC code: MMs01435865

Type: Neutral
Formula: C₁₄H₁₇ClN₂O₃

SMILES:

Clc1ccc([N+](=O)[O-])cc1C(=O)NCC1CCCCC1

InChI:

InChI=1/C14H17ClN2O3/c15-13-7-6-11(17(19)20)8-12(13)14(18)16-9-10-4-2-1-3-5-10/h6-8,10H,1-5,9H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0543 kcal/mol

Physical Properties
Molecular Weight: 296.754 g/mol	logS: -5.2299	SlogP: 3.5583	Reactive groups: 0

Topological Properties
Globularity: 0.0408245	Sterimol/B1: 3.15121	Sterimol/B2: 3.191	Sterimol/B3: 4.66747
Sterimol/B4: 5.75041	Sterimol/L: 14.6671

Surface and Volume Properties
Accessible surface: 514.574	Positive charged surface: 278.856	Negative charged surface: 235.719	Volume: 265.25
Hydrophobic surface: 401.021	Hydrophilic surface: 113.553

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