MMsINC Database Search


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MMsINC code: MMs03446550

Type: Neutral
Formula: C₁₆H₁₉N₂O₃P

SMILES:

P1(Oc2c(c(cnc2C)CO)C1NCc1ccccc1)(=O)C

InChI:

InChI=1/C16H19N2O3P/c1-11-15-14(13(10-19)9-17-11)16(22(2,20)21-15)18-8-12-6-4-3-5-7-12/h3-7,9,16,18-19H,8,10H2,1-2H3/t16-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8275 kcal/mol

Physical Properties
Molecular Weight: 318.313 g/mol	logS: -1.42314	SlogP: 2.52912	Reactive groups: 0

Topological Properties
Globularity: 0.163426	Sterimol/B1: 2.52219	Sterimol/B2: 5.09824	Sterimol/B3: 5.90103
Sterimol/B4: 6.09861	Sterimol/L: 14.9727

Surface and Volume Properties
Accessible surface: 554.093	Positive charged surface: 352.416	Negative charged surface: 201.677	Volume: 298.875
Hydrophobic surface: 413.425	Hydrophilic surface: 140.668

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.