MMsINC Database Search


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MMsINC code: MMs02355362

Type: Neutral
Formula: C₁₄H₂₂NO₆P

SMILES:

P(Oc1cc([N+](=O)[O-])ccc1)(OCCCC)(OCCCC)=O

InChI:

InChI=1/C14H22NO6P/c1-3-5-10-19-22(18,20-11-6-4-2)21-14-9-7-8-13(12-14)15(16)17/h7-9,12H,3-6,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.836 kcal/mol

Physical Properties
Molecular Weight: 331.305 g/mol	logS: -4.44665	SlogP: 3.6449	Reactive groups: 0

Topological Properties
Globularity: 0.0435154	Sterimol/B1: 2.3399	Sterimol/B2: 2.76886	Sterimol/B3: 3.13251
Sterimol/B4: 10.9225	Sterimol/L: 17.1477

Surface and Volume Properties
Accessible surface: 590.517	Positive charged surface: 351.214	Negative charged surface: 239.303	Volume: 303.875
Hydrophobic surface: 420.148	Hydrophilic surface: 170.369

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