MMsINC Database Search


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MMsINC code: MMs02285038

Type: Neutral
Formula: C₁₁H₁₄Cl₂N₂O₃

SMILES:

ClCC[N+]([O-])(Cc1ccc([N+](=O)[O-])cc1)CCCl

InChI:

InChI=1/C11H14Cl2N2O3/c12-5-7-15(18,8-6-13)9-10-1-3-11(4-2-10)14(16)17/h1-4H,5-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0133 kcal/mol

Physical Properties
Molecular Weight: 293.15 g/mol	logS: -3.91041	SlogP: 3.1534	Reactive groups: 1

Topological Properties
Globularity: 0.120125	Sterimol/B1: 2.22362	Sterimol/B2: 4.17263	Sterimol/B3: 4.62434
Sterimol/B4: 5.67911	Sterimol/L: 14.4598

Surface and Volume Properties
Accessible surface: 479.234	Positive charged surface: 188.902	Negative charged surface: 290.333	Volume: 247.625
Hydrophobic surface: 233.456	Hydrophilic surface: 245.778

Pharmacophoric Properties
Hydrogen bond donors: 0	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.