MMsINC Database Search


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MMsINC code: MMs03708570

Type: Neutral
Formula: C₁₅H₂₈N₂O₆P₂

SMILES:

P(OCC)(OCC)(=O)C(P(OCC)(OCC)=O)Nc1nccc(c1)C

InChI:

InChI=1/C15H28N2O6P2/c1-6-20-24(18,21-7-2)15(25(19,22-8-3)23-9-4)17-14-12-13(5)10-11-16-14/h10-12,15H,6-9H2,1-5H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4447 kcal/mol

Physical Properties
Molecular Weight: 394.345 g/mol	logS: -1.49539	SlogP: 2.47732	Reactive groups: 0

Topological Properties
Globularity: 0.102799	Sterimol/B1: 3.50184	Sterimol/B2: 4.93875	Sterimol/B3: 4.97104
Sterimol/B4: 8.0993	Sterimol/L: 14.0752

Surface and Volume Properties
Accessible surface: 640.482	Positive charged surface: 457.35	Negative charged surface: 183.132	Volume: 364.625
Hydrophobic surface: 470.595	Hydrophilic surface: 169.887

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.