MMsINC Database Search


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

MMsINC code: MMs00458313

Type: Neutral
Formula: C₁₅H₁₈NO₆P

SMILES:

P(OC)(OC)(=O)C(O)c1n(ccc1)-c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C15H18NO6P/c1-20-14(17)11-6-8-12(9-7-11)16-10-4-5-13(16)15(18)23(19,21-2)22-3/h4-10,15,18H,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.912 kcal/mol

Physical Properties
Molecular Weight: 339.284 g/mol	logS: -1.75321	SlogP: 1.766	Reactive groups: 0

Topological Properties
Globularity: 0.0554781	Sterimol/B1: 2.84237	Sterimol/B2: 3.75607	Sterimol/B3: 3.96158
Sterimol/B4: 7.64309	Sterimol/L: 16.5873

Surface and Volume Properties
Accessible surface: 573.564	Positive charged surface: 394.928	Negative charged surface: 178.637	Volume: 302.5
Hydrophobic surface: 453.135	Hydrophilic surface: 120.429

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

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:

Ions/Tautomers related molecules: no related molecules available.