MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01072059

Type: Neutral
Formula: C₁₃H₁₈Cl₂N₂O₂

SMILES:

ClCCN(CCCl)c1ccc(cc1)CC(N)C(O)=O

InChI:

InChI=1/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1469 kcal/mol

Physical Properties
Molecular Weight: 305.205 g/mol	logS: -2.56508	SlogP: 1.92497	Reactive groups: 1

Topological Properties
Globularity: 0.0597017	Sterimol/B1: 3.10429	Sterimol/B2: 3.10982	Sterimol/B3: 4.14699
Sterimol/B4: 7.07469	Sterimol/L: 14.7654

Surface and Volume Properties
Accessible surface: 533.212	Positive charged surface: 276.353	Negative charged surface: 256.859	Volume: 276.125
Hydrophobic surface: 239.678	Hydrophilic surface: 293.534

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.