MMsINC Database Search


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MMsINC code: MMs00261086

Type: Neutral
Formula: C₁₀H₁₂ClNO₂

SMILES:

Clc1ccc(cc1)C(N(C)C)C(O)=O

InChI:

InChI=1/C10H12ClNO2/c1-12(2)9(10(13)14)7-3-5-8(11)6-4-7/h3-6,9H,1-2H3,(H,13,14)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2303 kcal/mol

Physical Properties
Molecular Weight: 213.664 g/mol	logS: -1.98646	SlogP: 2.1228	Reactive groups: 0

Topological Properties
Globularity: 0.216895	Sterimol/B1: 3.57239	Sterimol/B2: 3.65418	Sterimol/B3: 3.76503
Sterimol/B4: 5.47035	Sterimol/L: 12.1408

Surface and Volume Properties
Accessible surface: 405.287	Positive charged surface: 241.825	Negative charged surface: 163.461	Volume: 195.25
Hydrophobic surface: 323.735	Hydrophilic surface: 81.552

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.