MMsINC Database Search


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MMsINC code: MMs00367187

Type: Neutral
Formula: C₁₆H₂₁ClN₂O₃

SMILES:

Clc1ccc(N2CC(CC2=O)C(=O)NCCCOCC)cc1

InChI:

InChI=1/C16H21ClN2O3/c1-2-22-9-3-8-18-16(21)12-10-15(20)19(11-12)14-6-4-13(17)5-7-14/h4-7,12H,2-3,8-11H2,1H3,(H,18,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0452 kcal/mol

Physical Properties
Molecular Weight: 324.808 g/mol	logS: -2.8467	SlogP: 2.2357	Reactive groups: 0

Topological Properties
Globularity: 0.0574612	Sterimol/B1: 3.73411	Sterimol/B2: 4.12061	Sterimol/B3: 4.38223
Sterimol/B4: 4.98938	Sterimol/L: 20.3777

Surface and Volume Properties
Accessible surface: 609.299	Positive charged surface: 385.083	Negative charged surface: 224.216	Volume: 305.625
Hydrophobic surface: 506.529	Hydrophilic surface: 102.77

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.