MMsINC Database Search


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MMsINC code: MMs02865694

Type: Neutral
Formula: C₁₆H₂₂Cl₂N₂O₃

SMILES:

ClCCN(CCCl)C(=O)NC(Cc1ccccc1)C(OCC)=O

InChI:

InChI=1/C16H22Cl2N2O3/c1-2-23-15(21)14(12-13-6-4-3-5-7-13)19-16(22)20(10-8-17)11-9-18/h3-7,14H,2,8-12H2,1H3,(H,19,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0079 kcal/mol

Physical Properties
Molecular Weight: 361.269 g/mol	logS: -3.59365	SlogP: 2.64997	Reactive groups: 1

Topological Properties
Globularity: 0.137838	Sterimol/B1: 3.91116	Sterimol/B2: 4.54494	Sterimol/B3: 5.99103
Sterimol/B4: 7.80802	Sterimol/L: 14.3049

Surface and Volume Properties
Accessible surface: 611.109	Positive charged surface: 331.796	Negative charged surface: 279.312	Volume: 335.5
Hydrophobic surface: 403.815	Hydrophilic surface: 207.294

Pharmacophoric Properties
Hydrogen bond donors: 1	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.