MMsINC Database Search


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MMsINC code: MMs02338423

Type: Neutral
Formula: C₁₂H₁₅Cl₂NO₂

SMILES:

ClCCN(Cc1ccc(cc1)C(O)=O)CCCl

InChI:

InChI=1/C12H15Cl2NO2/c13-5-7-15(8-6-14)9-10-1-3-11(4-2-10)12(16)17/h1-4H,5-9H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3424 kcal/mol

Physical Properties
Molecular Weight: 276.163 g/mol	logS: -2.75629	SlogP: 2.9308	Reactive groups: 1

Topological Properties
Globularity: 0.111083	Sterimol/B1: 2.29983	Sterimol/B2: 4.75557	Sterimol/B3: 4.88675
Sterimol/B4: 5.28079	Sterimol/L: 14.6825

Surface and Volume Properties
Accessible surface: 494.902	Positive charged surface: 246.634	Negative charged surface: 248.268	Volume: 248.125
Hydrophobic surface: 248.427	Hydrophilic surface: 246.475

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.