MMsINC Database Search


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MMsINC code: MMs02552431

Type: Neutral
Formula: C₁₀H₁₂ClNO₂

SMILES:

Clc1cc(ccc1)C(N)CC(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2253 kcal/mol

Physical Properties
Molecular Weight: 213.664 g/mol	logS: -2.07418	SlogP: 1.9984	Reactive groups: 1

Topological Properties
Globularity: 0.0785227	Sterimol/B1: 2.51645	Sterimol/B2: 3.58087	Sterimol/B3: 4.06414
Sterimol/B4: 4.66934	Sterimol/L: 13.4614

Surface and Volume Properties
Accessible surface: 422.672	Positive charged surface: 247.615	Negative charged surface: 175.057	Volume: 197.75
Hydrophobic surface: 340.497	Hydrophilic surface: 82.175

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.