MMsINC Database Search


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

MMsINC code: MMs02288024

Type: Neutral
Formula: C₁₇H₂₃N₂O₇P

SMILES:

P(OC1c2[nH]ccc2-c2c([nH]c(c2)C(OC)=O)C1OC)(OCC)(OCC)=O

InChI:

InChI=1/C17H23N2O7P/c1-5-24-27(21,25-6-2)26-16-13-10(7-8-18-13)11-9-12(17(20)23-4)19-14(11)15(16)22-3/h7-9,15-16,18-19H,5-6H2,1-4H3/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4438 kcal/mol

Physical Properties
Molecular Weight: 398.352 g/mol	logS: -2.70661	SlogP: 2.8571	Reactive groups: 0

Topological Properties
Globularity: 0.194853	Sterimol/B1: 2.1142	Sterimol/B2: 2.57022	Sterimol/B3: 7.48502
Sterimol/B4: 9.85869	Sterimol/L: 17.6259

Surface and Volume Properties
Accessible surface: 668.335	Positive charged surface: 467.663	Negative charged surface: 192.182	Volume: 353.5
Hydrophobic surface: 475.063	Hydrophilic surface: 193.272

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.