MMsINC Database Search


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MMsINC code: MMs02814487

Type: Ionized
Formula: C₁₃H₁₃ClNO₂-

SMILES:

Clc1n(c2c(cccc2)c1C(=O)[O-])CC(C)C

InChI:

InChI=1/C13H14ClNO2/c1-8(2)7-15-10-6-4-3-5-9(10)11(12(15)14)13(16)17/h3-6,8H,7H2,1-2H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3315 kcal/mol

Physical Properties
Molecular Weight: 250.705 g/mol	logS: -3.57494	SlogP: 2.5806	Reactive groups: 0

Topological Properties
Globularity: 0.100837	Sterimol/B1: 2.32181	Sterimol/B2: 4.35529	Sterimol/B3: 4.63055
Sterimol/B4: 6.10108	Sterimol/L: 11.4276

Surface and Volume Properties
Accessible surface: 437.461	Positive charged surface: 210.9	Negative charged surface: 221.12	Volume: 233.75
Hydrophobic surface: 317.435	Hydrophilic surface: 120.026

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:

MMs02814486
PUBCHEM-ZINC01559705