MMsINC Database Search


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MMsINC code: MMs00285682

Type: Neutral
Formula: C₁₆H₁₉N₂O₅P

SMILES:

P(OC)(OC)(=O)C(Nc1ccc(cc1)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H19N2O5P/c1-12-4-8-14(9-5-12)17-16(24(21,22-2)23-3)13-6-10-15(11-7-13)18(19)20/h4-11,16-17H,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.175 kcal/mol

Physical Properties
Molecular Weight: 350.311 g/mol	logS: -4.11496	SlogP: 3.52512	Reactive groups: 0

Topological Properties
Globularity: 0.129557	Sterimol/B1: 3.01402	Sterimol/B2: 3.74268	Sterimol/B3: 4.34757
Sterimol/B4: 7.42609	Sterimol/L: 15.8839

Surface and Volume Properties
Accessible surface: 598.748	Positive charged surface: 356.663	Negative charged surface: 242.084	Volume: 315
Hydrophobic surface: 486.608	Hydrophilic surface: 112.14

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.