MMsINC Database Search


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MMsINC code: MMs01890801

Type: Neutral
Formula: C₁₅H₁₇N₂O₅P

SMILES:

P(OC)(OC)(=O)C(Nc1ccc([N+](=O)[O-])cc1)c1ccccc1

InChI:

InChI=1/C15H17N2O5P/c1-21-23(20,22-2)15(12-6-4-3-5-7-12)16-13-8-10-14(11-9-13)17(18)19/h3-11,15-16H,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.567 kcal/mol

Physical Properties
Molecular Weight: 336.284 g/mol	logS: -3.64104	SlogP: 3.2167	Reactive groups: 0

Topological Properties
Globularity: 0.166401	Sterimol/B1: 2.03855	Sterimol/B2: 2.88061	Sterimol/B3: 4.65041
Sterimol/B4: 8.91918	Sterimol/L: 14.7319

Surface and Volume Properties
Accessible surface: 570.155	Positive charged surface: 327.711	Negative charged surface: 242.444	Volume: 298.25
Hydrophobic surface: 456.627	Hydrophilic surface: 113.528

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.