MMsINC Database Search


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MMsINC code: MMs02288026

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2899 kcal/mol

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

Topological Properties
Globularity: 0.306457	Sterimol/B1: 2.48232	Sterimol/B2: 3.80753	Sterimol/B3: 7.46827
Sterimol/B4: 10.2119	Sterimol/L: 15.8261

Surface and Volume Properties
Accessible surface: 674.95	Positive charged surface: 457.69	Negative charged surface: 206.968	Volume: 355.875
Hydrophobic surface: 454.694	Hydrophilic surface: 220.256

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

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Ions/Tautomers related molecules: no related molecules available.