MMsINC Database Search


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MMsINC code: MMs00345338

Type: Neutral
Formula: C₁₃H₁₃ClN₂O₂

SMILES:

Clc1ccccc1-c1onc(c1)C(=O)NCCC

InChI:

InChI=1/C13H13ClN2O2/c1-2-7-15-13(17)11-8-12(18-16-11)9-5-3-4-6-10(9)14/h3-6,8H,2,7H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5972 kcal/mol

Physical Properties
Molecular Weight: 264.712 g/mol	logS: -3.98873	SlogP: 3.1348	Reactive groups: 0

Topological Properties
Globularity: 0.0187594	Sterimol/B1: 2.82197	Sterimol/B2: 2.93123	Sterimol/B3: 3.70266
Sterimol/B4: 4.46192	Sterimol/L: 17.4374

Surface and Volume Properties
Accessible surface: 494.798	Positive charged surface: 268.035	Negative charged surface: 226.762	Volume: 242.875
Hydrophobic surface: 391.068	Hydrophilic surface: 103.73

Pharmacophoric Properties
Hydrogen bond donors: 1	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.