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MMsINC code: MMs02842492

Type: Ionized
Formula: C₁₂H₁₄Cl₂NO₃-

SMILES:

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

InChI:

InChI=1/C12H15Cl2NO3/c13-5-7-15(8-6-14)10-3-1-9(2-4-10)11(16)12(17)18/h1-4,11,16H,5-8H2,(H,17,18)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5291 kcal/mol

Physical Properties
Molecular Weight: 291.154 g/mol	logS: -2.87016	SlogP: 0.8494	Reactive groups: 1

Topological Properties
Globularity: 0.0849909	Sterimol/B1: 2.097	Sterimol/B2: 4.10655	Sterimol/B3: 4.59271
Sterimol/B4: 6.75346	Sterimol/L: 12.7016

Surface and Volume Properties
Accessible surface: 495.966	Positive charged surface: 222.824	Negative charged surface: 273.142	Volume: 252.5
Hydrophobic surface: 225.45	Hydrophilic surface: 270.516

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:

MMs02842491
PUBCHEM-ZINC02000161