MMsINC Database Search


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MMsINC code: MMs01669041

Type: Neutral
Formula: C₁₃H₁₇ClN₂O₂

SMILES:

Clc1cc(ccc1)C(=O)NC(C(=O)NCCC)C

InChI:

InChI=1/C13H17ClN2O2/c1-3-7-15-12(17)9(2)16-13(18)10-5-4-6-11(14)8-10/h4-6,8-9H,3,7H2,1-2H3,(H,15,17)(H,16,18)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9052 kcal/mol

Physical Properties
Molecular Weight: 268.744 g/mol	logS: -3.29406	SlogP: 1.9845	Reactive groups: 0

Topological Properties
Globularity: 0.0355546	Sterimol/B1: 2.49472	Sterimol/B2: 3.92929	Sterimol/B3: 4.39359
Sterimol/B4: 5.05937	Sterimol/L: 16.984

Surface and Volume Properties
Accessible surface: 525.027	Positive charged surface: 294.231	Negative charged surface: 230.796	Volume: 257.125
Hydrophobic surface: 407.111	Hydrophilic surface: 117.916

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.