MMsINC Database Search


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MMsINC code: MMs00000969

Type: Neutral
Formula: C₁₁H₁₄ClNO₂

SMILES:

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

InChI:

InChI=1/C11H14ClNO2/c1-2-15-11(14)7-10(13)8-4-3-5-9(12)6-8/h3-6,10H,2,7,13H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0449 kcal/mol

Physical Properties
Molecular Weight: 227.691 g/mol	logS: -2.40139	SlogP: 2.3885	Reactive groups: 1

Topological Properties
Globularity: 0.0817903	Sterimol/B1: 2.62897	Sterimol/B2: 3.61851	Sterimol/B3: 4.5037
Sterimol/B4: 4.51974	Sterimol/L: 14.7663

Surface and Volume Properties
Accessible surface: 450.189	Positive charged surface: 254.931	Negative charged surface: 195.258	Volume: 216.75
Hydrophobic surface: 350.465	Hydrophilic surface: 99.724

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.