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MMsINC code: MMs02197425

Type: Neutral
Formula: C₁₄H₁₂Cl₂N₂O₃

SMILES:

Clc1cc(NCC(O)c2ccc([N+](=O)[O-])cc2)ccc1Cl

InChI:

InChI=1/C14H12Cl2N2O3/c15-12-6-3-10(7-13(12)16)17-8-14(19)9-1-4-11(5-2-9)18(20)21/h1-7,14,17,19H,8H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4885 kcal/mol

Physical Properties
Molecular Weight: 327.167 g/mol	logS: -5.00551	SlogP: 4.1426	Reactive groups: 0

Topological Properties
Globularity: 0.072173	Sterimol/B1: 2.46192	Sterimol/B2: 3.36909	Sterimol/B3: 4.77151
Sterimol/B4: 6.21386	Sterimol/L: 16.9515

Surface and Volume Properties
Accessible surface: 533.989	Positive charged surface: 204.72	Negative charged surface: 329.269	Volume: 273.25
Hydrophobic surface: 396.404	Hydrophilic surface: 137.585

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.