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MMsINC code: MMs02346335

Type: Ionized
Formula: C₁₄H₁₇Cl₂N₂O₃-

SMILES:

ClCCN(CCCl)c1ccc(cc1)CC(=O)NCC(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2211 kcal/mol

Physical Properties
Molecular Weight: 332.207 g/mol	logS: -3.30674	SlogP: 0.37917	Reactive groups: 1

Topological Properties
Globularity: 0.140295	Sterimol/B1: 3.80402	Sterimol/B2: 4.19072	Sterimol/B3: 5.27142
Sterimol/B4: 7.04986	Sterimol/L: 14.9774

Surface and Volume Properties
Accessible surface: 576.498	Positive charged surface: 287.015	Negative charged surface: 289.483	Volume: 298.75
Hydrophobic surface: 292.684	Hydrophilic surface: 283.814

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02346334
NCID-ZINC01721669