MMsINC Database Search


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MMsINC code: MMs03385166

Type: Neutral
Formula: C₆H₆NO₆P

SMILES:

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

InChI:

InChI=1/C6H6NO6P/c8-7(9)5-2-1-3-6(4-5)13-14(10,11)12/h1-4H,(H2,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-21.4068 kcal/mol

Physical Properties
Molecular Weight: 219.089 g/mol	logS: -1.66789	SlogP: -0.0039	Reactive groups: 0

Topological Properties
Globularity: 0.0469255	Sterimol/B1: 2.47764	Sterimol/B2: 2.88158	Sterimol/B3: 2.88233
Sterimol/B4: 6.45338	Sterimol/L: 11.8281

Surface and Volume Properties
Accessible surface: 368.329	Positive charged surface: 144.193	Negative charged surface: 224.135	Volume: 156.75
Hydrophobic surface: 139.986	Hydrophilic surface: 228.343

Pharmacophoric Properties
Hydrogen bond donors: 3	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.