MMsINC Database Search


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MMsINC code: MMs00136438

Type: Ionized
Formula: C₁₈H₁₅ClNO₃-

SMILES:

Clc1ccc(cc1)-c1n(Cc2occc2)c(cc1)CCC(=O)[O-]

InChI:

InChI=1/C18H16ClNO3/c19-14-5-3-13(4-6-14)17-9-7-15(8-10-18(21)22)20(17)12-16-2-1-11-23-16/h1-7,9,11H,8,10,12H2,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5354 kcal/mol

Physical Properties
Molecular Weight: 328.775 g/mol	logS: -4.69721	SlogP: 3.39867	Reactive groups: 0

Topological Properties
Globularity: 0.139126	Sterimol/B1: 2.24876	Sterimol/B2: 2.94721	Sterimol/B3: 4.2739
Sterimol/B4: 8.11567	Sterimol/L: 15.9337

Surface and Volume Properties
Accessible surface: 546.301	Positive charged surface: 252.054	Negative charged surface: 294.247	Volume: 306.25
Hydrophobic surface: 439.437	Hydrophilic surface: 106.864

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:

MMs00136437
ASINEX-ZINC00470525