MMsINC Database Search


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MMsINC code: MMs00658482

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₃

SMILES:

Clc1cc(N2CC(CC2=O)C(=O)NCc2occc2)ccc1C

InChI:

InChI=1/C17H17ClN2O3/c1-11-4-5-13(8-15(11)18)20-10-12(7-16(20)21)17(22)19-9-14-3-2-6-23-14/h2-6,8,12H,7,9-10H2,1H3,(H,19,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1278 kcal/mol

Physical Properties
Molecular Weight: 332.787 g/mol	logS: -3.85502	SlogP: 3.17712	Reactive groups: 0

Topological Properties
Globularity: 0.0211551	Sterimol/B1: 2.93532	Sterimol/B2: 3.35226	Sterimol/B3: 3.39923
Sterimol/B4: 4.88736	Sterimol/L: 18.9159

Surface and Volume Properties
Accessible surface: 581.164	Positive charged surface: 306.474	Negative charged surface: 274.69	Volume: 303.625
Hydrophobic surface: 484.86	Hydrophilic surface: 96.304

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.