SIAL-ZINC04556880

MMsINC code: MMs03922807

• Type: Neutral
• Formula: C₁₄H₁₈N₅O₇P
• SMILES: P1(OC2C(OC(n3c4ncnc(NC(=O)CCC)c4nc3)C2O)CO1)(O)=O
• InChI: InChI=1/C14H18N5O7P/c1-2-3-8(20)18-12-9-13(16-5-15-12)19(6-17-9)14-10(21)11-7(25-14)4-24-27(22,23)26-11/h5-7,10-11,14,21H,2-4H2,1H3,(H,22,23)(H,15,16,18,20)/t7-,10+,11-,14-/m0/s1

Potential Energy
Epot(MMFF94)=43.9605 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 399.3 g/mol
• logS: -2.65238
• SlogP: -0.6357
• Reactive groups: 0

Topological Properties

• Globularity: 0.0322995
• Sterimol/B1: 2.93256
• Sterimol/B2: 3.48941
• Sterimol/B3: 3.94583
• Sterimol/B4: 6.00379
• Sterimol/L: 21.061

Surface and Volume Properties

• Accessible surface: 611.117
• Positive charged surface: 428.554
• Negative charged surface: 182.563
• Volume: 322.875
• Hydrophobic surface: 298.466
• Hydrophilic surface: 312.651

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 10
• 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