MMsINC Database Search


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MMsINC code: MMs02357264

Type: Ionized
Formula: C₁₂H₉ClNO₃-

SMILES:

Clc1c2N(C=C(C(=O)[O-])C(=O)c2ccc1)CC

InChI:

InChI=1/C12H10ClNO3/c1-2-14-6-8(12(16)17)11(15)7-4-3-5-9(13)10(7)14/h3-6H,2H2,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3127 kcal/mol

Physical Properties
Molecular Weight: 250.661 g/mol	logS: -3.36599	SlogP: 0.9964	Reactive groups: 1

Topological Properties
Globularity: 0.0803455	Sterimol/B1: 2.10939	Sterimol/B2: 2.50334	Sterimol/B3: 3.5437
Sterimol/B4: 8.16199	Sterimol/L: 11.1732

Surface and Volume Properties
Accessible surface: 421.522	Positive charged surface: 194.095	Negative charged surface: 227.426	Volume: 215.375
Hydrophobic surface: 265.768	Hydrophilic surface: 155.754

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:

MMs02357263
NCID-ZINC01735139