MMsINC Database Search


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MMsINC code: MMs01776778

Type: Neutral
Formula: C₁₅H₁₇N₂O₅P

SMILES:

P(OC)(OC)(=O)C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C15H17N2O5P/c1-21-23(20,22-2)15(16-13-8-4-3-5-9-13)12-7-6-10-14(11-12)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)=121.165 kcal/mol

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

Topological Properties
Globularity: 0.213238	Sterimol/B1: 2.24825	Sterimol/B2: 3.64168	Sterimol/B3: 5.14928
Sterimol/B4: 7.74049	Sterimol/L: 14.5242

Surface and Volume Properties
Accessible surface: 569.987	Positive charged surface: 327.392	Negative charged surface: 242.595	Volume: 296.75
Hydrophobic surface: 457.727	Hydrophilic surface: 112.26

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.