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MMsINC code: MMs02223528

Type: Ionized
Formula: C₁₀H₉ClNO₂-

SMILES:

ClC(CNc1ccccc1C(=O)[O-])=C

InChI:

InChI=1/C10H10ClNO2/c1-7(11)6-12-9-5-3-2-4-8(9)10(13)14/h2-5,12H,1,6H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8771 kcal/mol

Physical Properties
Molecular Weight: 210.64 g/mol	logS: -2.73825	SlogP: 1.3234	Reactive groups: 0

Topological Properties
Globularity: 0.055712	Sterimol/B1: 2.47667	Sterimol/B2: 4.16935	Sterimol/B3: 4.62292
Sterimol/B4: 5.13034	Sterimol/L: 12.3799

Surface and Volume Properties
Accessible surface: 399.795	Positive charged surface: 173.686	Negative charged surface: 226.109	Volume: 187.875
Hydrophobic surface: 282.515	Hydrophilic surface: 117.28

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02223527
NCID-ZINC01561341