NCID-ZINC01623710

MMsINC code: MMs02270984

• Type: Neutral
• Formula: C₁₆H₁₉N₂O₇P
• SMILES: P(OCC1OC(N2C=C(Cc3ccccc3)C(=O)NC2=O)CC1)(O)(O)=O
• InChI: InChI=1/C16H19N2O7P/c19-15-12(8-11-4-2-1-3-5-11)9-18(16(20)17-15)14-7-6-13(25-14)10-24-26(21,22)23/h1-5,9,13-14H,6-8,10H2,(H,17,19,20)(H2,21,22,23)/t13-,14+/m0/s1

Potential Energy
Epot(MMFF94)=-43.9336 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.309 g/mol
• logS: -2.30681
• SlogP: 0.20897
• Reactive groups: 0

Topological Properties

• Globularity: 0.112216
• Sterimol/B1: 3.12991
• Sterimol/B2: 3.43864
• Sterimol/B3: 4.73597
• Sterimol/B4: 7.50626
• Sterimol/L: 16.1471

Surface and Volume Properties

• Accessible surface: 614.506
• Positive charged surface: 365.971
• Negative charged surface: 248.536
• Volume: 323.25
• Hydrophobic surface: 363.431
• Hydrophilic surface: 251.075

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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