MMsINC Database Search


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MMsINC code: MMs01362256

Type: Neutral
Formula: C₁₂H₁₃ClN₂O₂

SMILES:

Clc1ccc(cc1)C(=O)NC1CCCNC1=O

InChI:

InChI=1/C12H13ClN2O2/c13-9-5-3-8(4-6-9)11(16)15-10-2-1-7-14-12(10)17/h3-6,10H,1-2,7H2,(H,14,17)(H,15,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6171 kcal/mol

Physical Properties
Molecular Weight: 252.701 g/mol	logS: -2.99025	SlogP: 1.3484	Reactive groups: 0

Topological Properties
Globularity: 0.0667836	Sterimol/B1: 2.49711	Sterimol/B2: 2.91311	Sterimol/B3: 3.70946
Sterimol/B4: 5.09544	Sterimol/L: 15.2725

Surface and Volume Properties
Accessible surface: 457.475	Positive charged surface: 259.401	Negative charged surface: 198.074	Volume: 226.5
Hydrophobic surface: 360.671	Hydrophilic surface: 96.804

Pharmacophoric Properties
Hydrogen bond donors: 2	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.