MMsINC Database Search


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MMsINC code: MMs00776456

Type: Neutral
Formula: C₁₆H₁₉ClN₂O₂

SMILES:

Clc1ccc(N2C(=O)C(NC3CCCCC3)CC2=O)cc1

InChI:

InChI=1/C16H19ClN2O2/c17-11-6-8-13(9-7-11)19-15(20)10-14(16(19)21)18-12-4-2-1-3-5-12/h6-9,12,14,18H,1-5,10H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4351 kcal/mol

Physical Properties
Molecular Weight: 306.793 g/mol	logS: -3.87142	SlogP: 2.8942	Reactive groups: 0

Topological Properties
Globularity: 0.0734683	Sterimol/B1: 2.84236	Sterimol/B2: 3.20826	Sterimol/B3: 4.31192
Sterimol/B4: 5.28725	Sterimol/L: 17.6829

Surface and Volume Properties
Accessible surface: 536	Positive charged surface: 310.345	Negative charged surface: 225.655	Volume: 286.125
Hydrophobic surface: 451.399	Hydrophilic surface: 84.601

Pharmacophoric Properties
Hydrogen bond donors: 1	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.