MMsINC Database Search


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MMsINC code: MMs02248746

Type: Ionized
Formula: C₉H₈ClO₂-

SMILES:

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

InChI:

InChI=1/C9H9ClO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2132 kcal/mol

Physical Properties
Molecular Weight: 183.614 g/mol	logS: -2.44148	SlogP: 1.00627	Reactive groups: 0

Topological Properties
Globularity: 0.0895537	Sterimol/B1: 3.15217	Sterimol/B2: 3.55748	Sterimol/B3: 3.6077
Sterimol/B4: 3.88391	Sterimol/L: 11.582

Surface and Volume Properties
Accessible surface: 360.881	Positive charged surface: 152.148	Negative charged surface: 208.732	Volume: 167.875
Hydrophobic surface: 219.802	Hydrophilic surface: 141.079

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02248745
NCID-ZINC01594385