SIAL-ZINC05273961

MMsINC code: MMs03927408

• Type: Neutral
• Formula: C₁₆H₁₈N₃O₁₀P
• SMILES: P(Oc1ccc([N+](=O)[O-])cc1)(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1O)(O)=O
• InChI: InChI=1/C16H18N3O10P/c1-9-7-18(16(22)17-15(9)21)14-6-12(20)13(28-14)8-27-30(25,26)29-11-4-2-10(3-5-11)19(23)24/h2-5,7,12-14,20H,6,8H2,1H3,(H,25,26)(H,17,21,22)/t12-,13-,14+/m0/s1

Potential Energy
Epot(MMFF94)=34.2921 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 443.305 g/mol
• logS: -2.91798
• SlogP: -0.0481
• Reactive groups: 0

Topological Properties

• Globularity: 0.0586454
• Sterimol/B1: 2.43325
• Sterimol/B2: 3.30748
• Sterimol/B3: 4.2789
• Sterimol/B4: 9.06434
• Sterimol/L: 19.1789

Surface and Volume Properties

• Accessible surface: 665.387
• Positive charged surface: 352.09
• Negative charged surface: 313.296
• Volume: 349.875
• Hydrophobic surface: 332.253
• Hydrophilic surface: 333.134

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1