MMsINC Database Search


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MMsINC code: MMs00001342

Type: Neutral
Formula: C₁₀H₁₂ClNO₃

SMILES:

Clc1cc(C(N)CC(O)=O)c(OC)cc1

InChI:

InChI=1/C10H12ClNO3/c1-15-9-3-2-6(11)4-7(9)8(12)5-10(13)14/h2-4,8H,5,12H2,1H3,(H,13,14)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1812 kcal/mol

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

Topological Properties
Globularity: 0.0943937	Sterimol/B1: 2.45271	Sterimol/B2: 2.86304	Sterimol/B3: 3.26866
Sterimol/B4: 8.58089	Sterimol/L: 11.7905

Surface and Volume Properties
Accessible surface: 422.693	Positive charged surface: 243.717	Negative charged surface: 178.976	Volume: 201.75
Hydrophobic surface: 286.663	Hydrophilic surface: 136.03

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.