SIAL-ZINC04543708

MMsINC code: MMs03921595

• Type: Neutral
• Formula: C₁₈H₂₄N₅O₉P
• SMILES: P1(OC2C(OC(n3c4N=C(NC(=O)c4nc3)NC(=O)CCC)C2OC(=O)CCC)CO1)(O)=O
• InChI: InChI=1/C18H24N5O9P/c1-3-5-10(24)20-18-21-15-12(16(26)22-18)19-8-23(15)17-14(31-11(25)6-4-2)13-9(30-17)7-29-33(27,28)32-13/h8-9,13-14,17H,3-7H2,1-2H3,(H,27,28)(H2,20,21,22,24,26)/t9-,13-,14-,17-/m0/s1

Potential Energy
Epot(MMFF94)=32.3574 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 485.39 g/mol
• logS: -3.49053
• SlogP: -0.3193
• Reactive groups: 1

Topological Properties

• Globularity: 0.0936656
• Sterimol/B1: 2.39422
• Sterimol/B2: 4.03818
• Sterimol/B3: 5.39654
• Sterimol/B4: 9.33402
• Sterimol/L: 15.9712

Surface and Volume Properties

• Accessible surface: 666.9
• Positive charged surface: 447.296
• Negative charged surface: 219.604
• Volume: 399.5
• Hydrophobic surface: 343.645
• Hydrophilic surface: 323.255

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: 0