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MMsINC code: MMs03224447

Type: Neutral
Formula: C₁₀H₁₈NO₆P₂+

SMILES:

P(O)(O)(=O)C(P(O)(O)=O)[N+](Cc1ccccc1)(C)C

InChI:

InChI=1/C10H17NO6P2/c1-11(2,8-9-6-4-3-5-7-9)10(18(12,13)14)19(15,16)17/h3-7,10H,8H2,1-2H3,(H3-,12,13,14,15,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6709 kcal/mol

Physical Properties
Molecular Weight: 310.203 g/mol	logS: 0.7766	SlogP: -0.972	Reactive groups: 0

Topological Properties
Globularity: 0.213649	Sterimol/B1: 2.74605	Sterimol/B2: 3.05782	Sterimol/B3: 4.70811
Sterimol/B4: 6.01353	Sterimol/L: 13.1071

Surface and Volume Properties
Accessible surface: 455.665	Positive charged surface: 272.301	Negative charged surface: 183.364	Volume: 250.25
Hydrophobic surface: 217.445	Hydrophilic surface: 238.22

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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.