MMsINC Database Search


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MMsINC code: MMs02428825

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)=28.5148 kcal/mol

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

Topological Properties
Globularity: 0.149544	Sterimol/B1: 2.09748	Sterimol/B2: 3.36532	Sterimol/B3: 3.5516
Sterimol/B4: 8.59772	Sterimol/L: 13.517

Surface and Volume Properties
Accessible surface: 485.676	Positive charged surface: 278.799	Negative charged surface: 206.878	Volume: 244.875
Hydrophobic surface: 314.754	Hydrophilic surface: 170.922

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.