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MMsINC code: MMs03542620

Type: Neutral
Formula: C₉H₁₀ClNO₂

SMILES:

ClNC(Cc1ccccc1)C(O)=O

InChI:

InChI=1/C9H10ClNO2/c10-11-8(9(12)13)6-7-4-2-1-3-5-7/h1-5,8,11H,6H2,(H,12,13)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5771 kcal/mol

Physical Properties
Molecular Weight: 199.637 g/mol	logS: -1.87832	SlogP: 1.42567	Reactive groups: 0

Topological Properties
Globularity: 0.0846445	Sterimol/B1: 2.91846	Sterimol/B2: 3.23633	Sterimol/B3: 3.68531
Sterimol/B4: 4.63044	Sterimol/L: 11.7452

Surface and Volume Properties
Accessible surface: 377.471	Positive charged surface: 191.133	Negative charged surface: 186.338	Volume: 177.5
Hydrophobic surface: 265.192	Hydrophilic surface: 112.279

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs03542621
PUBCHEM-ZINC06096518