MMsINC Database Search


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MMsINC code: MMs02814494

Type: Ionized
Formula: C₁₂H₁₁ClNO₂-

SMILES:

Clc1n(c2c(cccc2)c1C(=O)[O-])C(C)C

InChI:

InChI=1/C12H12ClNO2/c1-7(2)14-9-6-4-3-5-8(9)10(11(14)13)12(15)16/h3-7H,1-2H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8863 kcal/mol

Physical Properties
Molecular Weight: 236.678 g/mol	logS: -3.49861	SlogP: 2.3346	Reactive groups: 0

Topological Properties
Globularity: 0.127553	Sterimol/B1: 2.35732	Sterimol/B2: 4.50986	Sterimol/B3: 4.93911
Sterimol/B4: 6.118	Sterimol/L: 10.8707

Surface and Volume Properties
Accessible surface: 415.296	Positive charged surface: 191.835	Negative charged surface: 217.312	Volume: 216.25
Hydrophobic surface: 297.238	Hydrophilic surface: 118.058

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

MMs02814493
PUBCHEM-ZINC01559714