MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02295119

Type: Ionized
Formula: C₁₇H₂₀O₆P-

SMILES:

P(OC)(OC)(=O)C(O)(C([O-])C(O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H20O6P/c1-22-24(21,23-2)17(20,14-11-7-4-8-12-14)16(19)15(18)13-9-5-3-6-10-13/h3-12,15-16,18,20H,1-2H3/q-1/t15-,16+,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1087 kcal/mol

Physical Properties
Molecular Weight: 351.315 g/mol	logS: -2.66704	SlogP: 2.1871	Reactive groups: 0

Topological Properties
Globularity: 0.324491	Sterimol/B1: 3.83285	Sterimol/B2: 4.08576	Sterimol/B3: 5.08189
Sterimol/B4: 6.01652	Sterimol/L: 13.0541

Surface and Volume Properties
Accessible surface: 541.175	Positive charged surface: 365.951	Negative charged surface: 175.224	Volume: 323.875
Hydrophobic surface: 439.243	Hydrophilic surface: 101.932

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 1	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02295118
NCID-ZINC01656851