SIAL-ZINC04543955

MMsINC code: MMs03921669

• Type: Neutral
• Formula: C₁₇H₂₄N₃O₉P
• SMILES: P1(OC2C(OC(N3C=CC(=NC3=O)NC(=O)CCC)C2OC(=O)CCC)CO1)(O)=O
• InChI: InChI=1/C17H24N3O9P/c1-3-5-12(21)18-11-7-8-20(17(23)19-11)16-15(28-13(22)6-4-2)14-10(27-16)9-26-30(24,25)29-14/h7-8,10,14-16H,3-6,9H2,1-2H3,(H,24,25)(H,18,19,21,23)/t10-,14-,15-,16+/m0/s1

Potential Energy
Epot(MMFF94)=35.0916 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 445.365 g/mol
• logS: -2.89728
• SlogP: 0.1329
• Reactive groups: 1

Topological Properties

• Globularity: 0.0936844
• Sterimol/B1: 3.68707
• Sterimol/B2: 4.45484
• Sterimol/B3: 4.83109
• Sterimol/B4: 7.3464
• Sterimol/L: 18.7171

Surface and Volume Properties

• Accessible surface: 667.53
• Positive charged surface: 431.21
• Negative charged surface: 236.321
• Volume: 373
• Hydrophobic surface: 389.444
• Hydrophilic surface: 278.086

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 9
• 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: 1
• Oprea's lead like rule: 1