MMsINC Database Search


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MMsINC code: MMs03039817

Type: Neutral
Formula: C₁₀H₁₂ClNO₂

SMILES:

Clc1cccc(C(N)CC(O)=O)c1C

InChI:

InChI=1/C10H12ClNO2/c1-6-7(3-2-4-8(6)11)9(12)5-10(13)14/h2-4,9H,5,12H2,1H3,(H,13,14)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5935 kcal/mol

Physical Properties
Molecular Weight: 213.664 g/mol	logS: -1.82232	SlogP: 2.21842	Reactive groups: 0

Topological Properties
Globularity: 0.125983	Sterimol/B1: 2.28012	Sterimol/B2: 2.84507	Sterimol/B3: 3.48931
Sterimol/B4: 6.15536	Sterimol/L: 12.0999

Surface and Volume Properties
Accessible surface: 392.717	Positive charged surface: 204.35	Negative charged surface: 188.368	Volume: 195.5
Hydrophobic surface: 255.512	Hydrophilic surface: 137.205

Pharmacophoric Properties
Hydrogen bond donors: 3	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.