MMsINC Database Search


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MMsINC code: MMs01432464

Type: Neutral
Formula: C₁₂H₁₃ClN₂O₂

SMILES:

Clc1ccccc1CN1CC(CC1=O)C(=O)N

InChI:

InChI=1/C12H13ClN2O2/c13-10-4-2-1-3-8(10)6-15-7-9(12(14)17)5-11(15)16/h1-4,9H,5-7H2,(H2,14,17)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2703 kcal/mol

Physical Properties
Molecular Weight: 252.701 g/mol	logS: -2.22511	SlogP: 1.4402	Reactive groups: 0

Topological Properties
Globularity: 0.151147	Sterimol/B1: 2.48988	Sterimol/B2: 3.24718	Sterimol/B3: 4.06484
Sterimol/B4: 6.22831	Sterimol/L: 12.7874

Surface and Volume Properties
Accessible surface: 438.178	Positive charged surface: 261.426	Negative charged surface: 176.751	Volume: 225.25
Hydrophobic surface: 305.634	Hydrophilic surface: 132.544

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.