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MMsINC code: MMs03205117

Type: Neutral
Formula: C₁₂H₁₃N₂O₆P

SMILES:

P1(OC2C(OC(n3c4c(nc3)cccc4)C2O)CO1)(O)=O

InChI:

InChI=1/C12H13N2O6P/c15-10-11-9(5-18-21(16,17)20-11)19-12(10)14-6-13-7-3-1-2-4-8(7)14/h1-4,6,9-12,15H,5H2,(H,16,17)/t9-,10-,11+,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8707 kcal/mol

Physical Properties
Molecular Weight: 312.218 g/mol	logS: -1.74732	SlogP: -0.1643	Reactive groups: 0

Topological Properties
Globularity: 0.0857021	Sterimol/B1: 3.30046	Sterimol/B2: 3.86289	Sterimol/B3: 4.19605
Sterimol/B4: 4.90422	Sterimol/L: 14.049

Surface and Volume Properties
Accessible surface: 474.329	Positive charged surface: 281.68	Negative charged surface: 192.649	Volume: 252.875
Hydrophobic surface: 284.331	Hydrophilic surface: 189.998

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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

MMs03205118
PUBCHEM-ZINC05117546