MMsINC Database Search


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MMsINC code: MMs02850263

Type: Ionized
Formula: C₁₃H₁₅ClNO₂-

SMILES:

Clc1cc(ccc1N1CCCCC1)CC(=O)[O-]

InChI:

InChI=1/C13H16ClNO2/c14-11-8-10(9-13(16)17)4-5-12(11)15-6-2-1-3-7-15/h4-5,8H,1-3,6-7,9H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8098 kcal/mol

Physical Properties
Molecular Weight: 252.721 g/mol	logS: -3.09205	SlogP: 1.62267	Reactive groups: 0

Topological Properties
Globularity: 0.0841141	Sterimol/B1: 2.33859	Sterimol/B2: 3.28314	Sterimol/B3: 3.57331
Sterimol/B4: 5.57975	Sterimol/L: 13.7302

Surface and Volume Properties
Accessible surface: 452.832	Positive charged surface: 269.405	Negative charged surface: 183.427	Volume: 236.125
Hydrophobic surface: 355.682	Hydrophilic surface: 97.15

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02850262
PUBCHEM-ZINC02012890