MMsINC Database Search


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MMsINC code: MMs02900349

Type: Neutral
Formula: C₁₁H₁₈N₂O₆P+

SMILES:

P(Oc1ccc([N+](=O)[O-])cc1)(OCC[N+](C)(C)C)(O)=O

InChI:

InChI=1/C11H17N2O6P/c1-13(2,3)8-9-18-20(16,17)19-11-6-4-10(5-7-11)12(14)15/h4-7H,8-9H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8197 kcal/mol

Physical Properties
Molecular Weight: 305.247 g/mol	logS: -1.78058	SlogP: 0.7266	Reactive groups: 0

Topological Properties
Globularity: 0.0559435	Sterimol/B1: 2.32854	Sterimol/B2: 2.70558	Sterimol/B3: 4.45099
Sterimol/B4: 5.32692	Sterimol/L: 16.722

Surface and Volume Properties
Accessible surface: 515.958	Positive charged surface: 332.876	Negative charged surface: 183.082	Volume: 262.875
Hydrophobic surface: 305.633	Hydrophilic surface: 210.325

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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.