MMsINC Database Search


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MMsINC code: MMs00445424

Type: Ionized
Formula: C₁₂H₁₁ClNO₃-

SMILES:

Clc1cc2cc(n(c2cc1)CCOC)C(=O)[O-]

InChI:

InChI=1/C12H12ClNO3/c1-17-5-4-14-10-3-2-9(13)6-8(10)7-11(14)12(15)16/h2-3,6-7H,4-5H2,1H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4537 kcal/mol

Physical Properties
Molecular Weight: 252.677 g/mol	logS: -2.82849	SlogP: 1.571	Reactive groups: 0

Topological Properties
Globularity: 0.0626929	Sterimol/B1: 2.23717	Sterimol/B2: 3.51714	Sterimol/B3: 3.64847
Sterimol/B4: 7.22749	Sterimol/L: 13.8138

Surface and Volume Properties
Accessible surface: 449.472	Positive charged surface: 234.705	Negative charged surface: 209.309	Volume: 224.875
Hydrophobic surface: 358.626	Hydrophilic surface: 90.846

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00445423
ASINEX-ZINC06681936