MMsINC Database Search


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MMsINC code: MMs03155378

Type: Ionized
Formula: C₁₃H₁₅ClNO₃-

SMILES:

Clc1ccc(cc1)CCNC(=O)CCCC(=O)[O-]

InChI:

InChI=1/C13H16ClNO3/c14-11-6-4-10(5-7-11)8-9-15-12(16)2-1-3-13(17)18/h4-7H,1-3,8-9H2,(H,15,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9867 kcal/mol

Physical Properties
Molecular Weight: 268.72 g/mol	logS: -2.54867	SlogP: 0.91887	Reactive groups: 0

Topological Properties
Globularity: 0.043595	Sterimol/B1: 2.45089	Sterimol/B2: 3.1144	Sterimol/B3: 3.69994
Sterimol/B4: 4.90633	Sterimol/L: 19.1114

Surface and Volume Properties
Accessible surface: 522.729	Positive charged surface: 281.484	Negative charged surface: 241.245	Volume: 251.125
Hydrophobic surface: 371.412	Hydrophilic surface: 151.317

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:

MMs03155377
PUBCHEM-ZINC04681695