MMsINC Database Search


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MMsINC code: MMs00012384

Type: Neutral
Formula: C₈H₈NO₄P

SMILES:

P(Oc1c2c([nH]c1)cccc2)(O)(O)=O

InChI:

InChI=1/C8H8NO4P/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H2,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-31.1105 kcal/mol

Physical Properties
Molecular Weight: 213.129 g/mol	logS: -1.16756	SlogP: 0.5692	Reactive groups: 0

Topological Properties
Globularity: 0.0370793	Sterimol/B1: 2.47173	Sterimol/B2: 2.63276	Sterimol/B3: 3.31577
Sterimol/B4: 5.87152	Sterimol/L: 11.8768

Surface and Volume Properties
Accessible surface: 380.536	Positive charged surface: 188.548	Negative charged surface: 188.127	Volume: 172
Hydrophobic surface: 189.092	Hydrophilic surface: 191.444

Pharmacophoric Properties
Hydrogen bond donors: 4	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.