SIAL-ZINC05260454

MMsINC code: MMs03926912

• Type: Neutral
• Formula: C₁₁H₁₆N₂O₈P-
• SMILES: P(OCC1OC(N2C=CC=C(C(=O)N)[CH-]2)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C11H16N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H2,12,16)(H2,17,18,19)/q-1/t7-,8+,9-,11+/m0/s1

Potential Energy
Epot(MMFF94)=65.793 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 335.229 g/mol
• logS: -0.03752
• SlogP: -3.12501
• Reactive groups: 0

Topological Properties

• Globularity: 0.108016
• Sterimol/B1: 2.46756
• Sterimol/B2: 4.00113
• Sterimol/B3: 4.6804
• Sterimol/B4: 6.39895
• Sterimol/L: 14.1605

Surface and Volume Properties

• Accessible surface: 543.445
• Positive charged surface: 312.049
• Negative charged surface: 231.397
• Volume: 267.375
• Hydrophobic surface: 186.793
• Hydrophilic surface: 356.652

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 1
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1