MMsINC Database Search


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MMsINC code: MMs02960937

Type: Neutral
Formula: C₁₆H₁₉ClN₂O₃

SMILES:

Clc1cc2OC(=O)N(c2cc1)CC(=O)N1C(CCCC1C)C

InChI:

InChI=1/C16H19ClN2O3/c1-10-4-3-5-11(2)19(10)15(20)9-18-13-7-6-12(17)8-14(13)22-16(18)21/h6-8,10-11H,3-5,9H2,1-2H3/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3693 kcal/mol

Physical Properties
Molecular Weight: 322.792 g/mol	logS: -4.26581	SlogP: 3.4483	Reactive groups: 0

Topological Properties
Globularity: 0.137796	Sterimol/B1: 2.32729	Sterimol/B2: 3.5135	Sterimol/B3: 4.51763
Sterimol/B4: 6.34964	Sterimol/L: 15.7902

Surface and Volume Properties
Accessible surface: 532.823	Positive charged surface: 303.027	Negative charged surface: 229.797	Volume: 293.25
Hydrophobic surface: 418.18	Hydrophilic surface: 114.643

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.