MMsINC Database Search


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MMsINC code: MMs02273654

Type: Neutral
Formula: C₁₂H₁₇ClN₂O₂

SMILES:

ClCCNC(=O)NC(C(O)c1ccccc1)C

InChI:

InChI=1/C12H17ClN2O2/c1-9(15-12(17)14-8-7-13)11(16)10-5-3-2-4-6-10/h2-6,9,11,16H,7-8H2,1H3,(H2,14,15,17)/t9-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4658 kcal/mol

Physical Properties
Molecular Weight: 256.733 g/mol	logS: -2.26218	SlogP: 1.742	Reactive groups: 1

Topological Properties
Globularity: 0.0634178	Sterimol/B1: 2.30964	Sterimol/B2: 2.41264	Sterimol/B3: 4.49648
Sterimol/B4: 5.63818	Sterimol/L: 16.9425

Surface and Volume Properties
Accessible surface: 489.716	Positive charged surface: 281.891	Negative charged surface: 207.825	Volume: 245
Hydrophobic surface: 304.562	Hydrophilic surface: 185.154

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.