MMsINC Database Search


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MMsINC code: MMs02336175

Type: Neutral
Formula: C₁₁H₁₂Cl₂N₂O₃

SMILES:

ClCCN(CCCl)c1cc([N+](=O)[O-])c(cc1)C=O

InChI:

InChI=1/C11H12Cl2N2O3/c12-3-5-14(6-4-13)10-2-1-9(8-16)11(7-10)15(17)18/h1-2,7-8H,3-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2883 kcal/mol

Physical Properties
Molecular Weight: 291.134 g/mol	logS: -3.63919	SlogP: 2.6913	Reactive groups: 1

Topological Properties
Globularity: 0.0933307	Sterimol/B1: 2.68151	Sterimol/B2: 3.67856	Sterimol/B3: 3.71376
Sterimol/B4: 7.35956	Sterimol/L: 12.209

Surface and Volume Properties
Accessible surface: 472.926	Positive charged surface: 193.488	Negative charged surface: 279.438	Volume: 242.625
Hydrophobic surface: 186.688	Hydrophilic surface: 286.238

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.