MMsINC Database Search


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MMsINC code: MMs02221351

Type: Neutral
Formula: C₁₆H₂₇Cl₂N₂O₃P

SMILES:

ClCCN(P(OCC(COCc1ccccc1)(C)C)(=O)N)CCCl

InChI:

InChI=1/C16H27Cl2N2O3P/c1-16(2,13-22-12-15-6-4-3-5-7-15)14-23-24(19,21)20(10-8-17)11-9-18/h3-7H,8-14H2,1-2H3,(H2,19,21)/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.3813 kcal/mol

Physical Properties
Molecular Weight: 397.283 g/mol	logS: -3.26202	SlogP: 3.2886	Reactive groups: 1

Topological Properties
Globularity: 0.0626306	Sterimol/B1: 2.8625	Sterimol/B2: 4.67046	Sterimol/B3: 4.92672
Sterimol/B4: 5.9528	Sterimol/L: 20.2307

Surface and Volume Properties
Accessible surface: 677.786	Positive charged surface: 373.632	Negative charged surface: 304.155	Volume: 365.25
Hydrophobic surface: 415.162	Hydrophilic surface: 262.624

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.