MMsINC Database Search


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MMsINC code: MMs02304545

Type: Ionized
Formula: C₁₃H₁₅ClNO₃-

SMILES:

ClCCNCC(=O)c1ccc(cc1)CCC(=O)[O-]

InChI:

InChI=1/C13H16ClNO3/c14-7-8-15-9-12(16)11-4-1-10(2-5-11)3-6-13(17)18/h1-2,4-5,15H,3,6-9H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2277 kcal/mol

Physical Properties
Molecular Weight: 268.72 g/mol	logS: -2.39525	SlogP: 0.38017	Reactive groups: 1

Topological Properties
Globularity: 0.0433392	Sterimol/B1: 2.6411	Sterimol/B2: 3.034	Sterimol/B3: 3.69323
Sterimol/B4: 5.03429	Sterimol/L: 18.0737

Surface and Volume Properties
Accessible surface: 516.881	Positive charged surface: 277.756	Negative charged surface: 239.125	Volume: 251.125
Hydrophobic surface: 293.632	Hydrophilic surface: 223.249

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

MMs02304544
NCID-ZINC01668464