MMsINC Database Search


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MMsINC code: MMs00843512

Type: Neutral
Formula: C₁₆H₂₁ClN₂O₂

SMILES:

Clc1ccccc1CN1C(CCC1=O)C(=O)NC(CC)C

InChI:

InChI=1/C16H21ClN2O2/c1-3-11(2)18-16(21)14-8-9-15(20)19(14)10-12-6-4-5-7-13(12)17/h4-7,11,14H,3,8-10H2,1-2H3,(H,18,21)/t11-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.305 kcal/mol

Physical Properties
Molecular Weight: 308.809 g/mol	logS: -3.4206	SlogP: 3.0121	Reactive groups: 0

Topological Properties
Globularity: 0.11098	Sterimol/B1: 2.6651	Sterimol/B2: 3.10391	Sterimol/B3: 4.08091
Sterimol/B4: 8.45696	Sterimol/L: 13.6675

Surface and Volume Properties
Accessible surface: 530.418	Positive charged surface: 323.552	Negative charged surface: 206.866	Volume: 298.375
Hydrophobic surface: 435.178	Hydrophilic surface: 95.24

Pharmacophoric Properties
Hydrogen bond donors: 1	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.