MMsINC Database Search


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MMsINC code: MMs03542621

Type: Ionized
Formula: C₉H₉ClNO₂-

SMILES:

ClNC(Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C9H10ClNO2/c10-11-8(9(12)13)6-7-4-2-1-3-5-7/h1-5,8,11H,6H2,(H,12,13)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9028 kcal/mol

Physical Properties
Molecular Weight: 198.629 g/mol	logS: -2.13877	SlogP: 0.09097	Reactive groups: 0

Topological Properties
Globularity: 0.119914	Sterimol/B1: 2.90826	Sterimol/B2: 3.42036	Sterimol/B3: 3.7037
Sterimol/B4: 4.48521	Sterimol/L: 11.7375

Surface and Volume Properties
Accessible surface: 370.108	Positive charged surface: 160.274	Negative charged surface: 209.834	Volume: 178.5
Hydrophobic surface: 266.94	Hydrophilic surface: 103.168

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:

MMs03542620
PUBCHEM-ZINC06096518