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MMsINC code: MMs02307291

Type: Ionized
Formula: C₁₄H₁₇Cl₂N₂O₃-

SMILES:

ClCCN(CCCl)c1cc(ccc1)CC(NC=O)C(=O)[O-]

InChI:

InChI=1/C14H18Cl2N2O3/c15-4-6-18(7-5-16)12-3-1-2-11(8-12)9-13(14(20)21)17-10-19/h1-3,8,10,13H,4-7,9H2,(H,17,19)(H,20,21)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2026 kcal/mol

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

Topological Properties
Globularity: 0.0629565	Sterimol/B1: 2.52061	Sterimol/B2: 2.77789	Sterimol/B3: 3.41445
Sterimol/B4: 9.18319	Sterimol/L: 15.5752

Surface and Volume Properties
Accessible surface: 537.848	Positive charged surface: 277.406	Negative charged surface: 260.442	Volume: 296.375
Hydrophobic surface: 260.563	Hydrophilic surface: 277.285

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

search links for this molecule:

Parent related molecule:

MMs02307290
NCID-ZINC01671282