MMsINC Database Search


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MMsINC code: MMs03680707

Type: Neutral
Formula: C₁₈H₂₉N₂O₅P

SMILES:

P(OCC)(OCC)(=O)Cc1ccc(NC(=O)CNC(=O)CC(C)C)cc1

InChI:

InChI=1/C18H29N2O5P/c1-5-24-26(23,25-6-2)13-15-7-9-16(10-8-15)20-18(22)12-19-17(21)11-14(3)4/h7-10,14H,5-6,11-13H2,1-4H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9038 kcal/mol

Physical Properties
Molecular Weight: 384.413 g/mol	logS: -3.64793	SlogP: 2.7497	Reactive groups: 0

Topological Properties
Globularity: 0.0320898	Sterimol/B1: 2.26471	Sterimol/B2: 2.84796	Sterimol/B3: 4.03972
Sterimol/B4: 8.14972	Sterimol/L: 23.1002

Surface and Volume Properties
Accessible surface: 722.804	Positive charged surface: 505.42	Negative charged surface: 217.384	Volume: 371.875
Hydrophobic surface: 514.559	Hydrophilic surface: 208.245

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.