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MMsINC code: MMs02221174

Type: Ionized
Formula: C₁₄H₁₇Cl₂N₂O₃-

SMILES:

ClCCN(CCCl)c1ccccc1CC(NC=O)C(=O)[O-]

InChI:

InChI=1/C14H18Cl2N2O3/c15-5-7-18(8-6-16)13-4-2-1-3-11(13)9-12(14(20)21)17-10-19/h1-4,10,12H,5-9H2,(H,17,19)(H,20,21)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4999 kcal/mol

Physical Properties
Molecular Weight: 332.207 g/mol	logS: -3.20302	SlogP: 0.37757	Reactive groups: 1

Topological Properties
Globularity: 0.339429	Sterimol/B1: 2.88684	Sterimol/B2: 4.14564	Sterimol/B3: 5.0932
Sterimol/B4: 8.45138	Sterimol/L: 12.342

Surface and Volume Properties
Accessible surface: 513.393	Positive charged surface: 245.389	Negative charged surface: 268.004	Volume: 295.75
Hydrophobic surface: 238.289	Hydrophilic surface: 275.104

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs02221173
NCID-ZINC01558095