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MMsINC code: MMs02546903

Type: Ionized
Formula: C₉H₁₃ClNO+

SMILES:

Clc1ccc(cc1)C(O)C([NH3+])C

InChI:

InChI=1/C9H12ClNO/c1-6(11)9(12)7-2-4-8(10)5-3-7/h2-6,9,12H,11H2,1H3/p+1/t6-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0794 kcal/mol

Physical Properties
Molecular Weight: 186.662 g/mol	logS: -1.88437	SlogP: 1.0993	Reactive groups: 0

Topological Properties
Globularity: 0.175063	Sterimol/B1: 2.25748	Sterimol/B2: 2.61793	Sterimol/B3: 4.83069
Sterimol/B4: 4.98656	Sterimol/L: 12.24

Surface and Volume Properties
Accessible surface: 384.064	Positive charged surface: 230.408	Negative charged surface: 153.656	Volume: 180.375
Hydrophobic surface: 272.75	Hydrophilic surface: 111.314

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02546902
OAKWOOD-ZINC02580905