MMsINC Database Search


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MMsINC code: MMs03026939

Type: Ionized
Formula: C₁₀H₁₁ClNO₂-

SMILES:

ClC(CCc1ccc(nc1)C(=O)[O-])C

InChI:

InChI=1/C10H12ClNO2/c1-7(11)2-3-8-4-5-9(10(13)14)12-6-8/h4-7H,2-3H2,1H3,(H,13,14)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6752 kcal/mol

Physical Properties
Molecular Weight: 212.656 g/mol	logS: -1.8388	SlogP: 1.42487	Reactive groups: 0

Topological Properties
Globularity: 0.0877529	Sterimol/B1: 2.25371	Sterimol/B2: 3.0939	Sterimol/B3: 4.11924
Sterimol/B4: 4.26581	Sterimol/L: 13.7296

Surface and Volume Properties
Accessible surface: 416.748	Positive charged surface: 217.313	Negative charged surface: 199.435	Volume: 196.625
Hydrophobic surface: 230.775	Hydrophilic surface: 185.973

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03026938
PUBCHEM-ZINC03629577