MMsINC Database Search


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MMsINC code: MMs01833181

Type: Ionized
Formula: C₁₅H₁₉ClNO₃-

SMILES:

Clc1ccccc1NC(=O)CCC(CCCC)C(=O)[O-]

InChI:

InChI=1/C15H20ClNO3/c1-2-3-6-11(15(19)20)9-10-14(18)17-13-8-5-4-7-12(13)16/h4-5,7-8,11H,2-3,6,9-10H2,1H3,(H,17,18)(H,19,20)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2184 kcal/mol

Physical Properties
Molecular Weight: 296.774 g/mol	logS: -4.29059	SlogP: 2.615	Reactive groups: 0

Topological Properties
Globularity: 0.0234209	Sterimol/B1: 2.5136	Sterimol/B2: 3.917	Sterimol/B3: 4.58676
Sterimol/B4: 4.93458	Sterimol/L: 18.9259

Surface and Volume Properties
Accessible surface: 562.83	Positive charged surface: 313.384	Negative charged surface: 249.446	Volume: 283.875
Hydrophobic surface: 437.031	Hydrophilic surface: 125.799

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:

MMs01833180
IBS-ZINC02326634