MMsINC Database Search


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MMsINC code: MMs00626192

Type: Neutral
Formula: C₁₂H₁₃ClN₂O₂

SMILES:

Clc1ccccc1C(=O)N1CCN(CC1)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7495 kcal/mol

Physical Properties
Molecular Weight: 252.701 g/mol	logS: -2.27101	SlogP: 1.2542	Reactive groups: 0

Topological Properties
Globularity: 0.123226	Sterimol/B1: 2.60129	Sterimol/B2: 2.92512	Sterimol/B3: 4.30341
Sterimol/B4: 5.75012	Sterimol/L: 13.018

Surface and Volume Properties
Accessible surface: 439.153	Positive charged surface: 268.522	Negative charged surface: 170.631	Volume: 227.5
Hydrophobic surface: 353.299	Hydrophilic surface: 85.854

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

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.