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MMsINC code: MMs02354719

Type: Ionized
Formula: C₁₀H₁₃ClNO+

SMILES:

ClCC(=O)C([NH3+])Cc1ccccc1

InChI:

InChI=1/C10H12ClNO/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6385 kcal/mol

Physical Properties
Molecular Weight: 198.673 g/mol	logS: -2.18351	SlogP: 0.64747	Reactive groups: 1

Topological Properties
Globularity: 0.134339	Sterimol/B1: 3.12356	Sterimol/B2: 3.20523	Sterimol/B3: 3.91814
Sterimol/B4: 3.97454	Sterimol/L: 12.3736

Surface and Volume Properties
Accessible surface: 396.262	Positive charged surface: 224.146	Negative charged surface: 172.117	Volume: 194.375
Hydrophobic surface: 248.001	Hydrophilic surface: 148.261

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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:

MMs02354718
NCID-ZINC01731932