MMsINC Database Search


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MMsINC code: MMs00329164

Type: Neutral
Formula: C₁₀H₁₂ClNO₃

SMILES:

Clc1cc(ccc1OC)C(N)CC(O)=O

InChI:

InChI=1/C10H12ClNO3/c1-15-9-3-2-6(4-7(9)11)8(12)5-10(13)14/h2-4,8H,5,12H2,1H3,(H,13,14)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6491 kcal/mol

Physical Properties
Molecular Weight: 229.663 g/mol	logS: -1.71223	SlogP: 1.9186	Reactive groups: 0

Topological Properties
Globularity: 0.0821491	Sterimol/B1: 2.80383	Sterimol/B2: 2.90615	Sterimol/B3: 3.68003
Sterimol/B4: 5.58427	Sterimol/L: 14.1306

Surface and Volume Properties
Accessible surface: 431.071	Positive charged surface: 260.889	Negative charged surface: 170.182	Volume: 203.25
Hydrophobic surface: 283.492	Hydrophilic surface: 147.579

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: no related molecules available.