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MMsINC code: MMs01838840

Type: Ionized
Formula: C₁₅H₁₇NO₂P-

SMILES:

P(=O)([O-])(C(N)c1ccccc1)CCc1ccccc1

InChI:

InChI=1/C15H18NO2P/c16-15(14-9-5-2-6-10-14)19(17,18)12-11-13-7-3-1-4-8-13/h1-10,15H,11-12,16H2,(H,17,18)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4161 kcal/mol

Physical Properties
Molecular Weight: 274.28 g/mol	logS: -2.25252	SlogP: 1.55027	Reactive groups: 0

Topological Properties
Globularity: 0.074155	Sterimol/B1: 2.94148	Sterimol/B2: 3.69558	Sterimol/B3: 3.96294
Sterimol/B4: 4.89966	Sterimol/L: 16.8909

Surface and Volume Properties
Accessible surface: 513.246	Positive charged surface: 274.379	Negative charged surface: 238.867	Volume: 270.375
Hydrophobic surface: 417.307	Hydrophilic surface: 95.939

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs01838839
IBS-ZINC02346150