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MMsINC code: MMs02368288

Type: Ionized
Formula: C₁₄H₁₅Cl₂NO₄-2

SMILES:

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

InChI:

InChI=1/C14H17Cl2NO4/c15-5-7-17(8-6-16)11-3-1-10(2-4-11)9-12(13(18)19)14(20)21/h1-4,12H,5-9H2,(H,18,19)(H,20,21)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7425 kcal/mol

Physical Properties
Molecular Weight: 332.183 g/mol	logS: -3.14694	SlogP: -0.37093	Reactive groups: 1

Topological Properties
Globularity: 0.0842751	Sterimol/B1: 3.22469	Sterimol/B2: 4.31768	Sterimol/B3: 4.41927
Sterimol/B4: 6.8293	Sterimol/L: 14.8614

Surface and Volume Properties
Accessible surface: 549.986	Positive charged surface: 226.729	Negative charged surface: 323.256	Volume: 286.75
Hydrophobic surface: 243.964	Hydrophilic surface: 306.022

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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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Parent related molecule:

MMs02368287
NCID-ZINC01762990