NCID-ZINC01856585

MMsINC code: MMs02372195

• Type: Neutral
• Formula: C₁₅H₂₂N₃O₇P
• SMILES: P(O)(O)(=O)CNC(=O)C(NC(=O)CCC(N)C(O)=O)Cc1ccccc1
• InChI: InChI=1/C15H22N3O7P/c16-11(15(21)22)6-7-13(19)18-12(8-10-4-2-1-3-5-10)14(20)17-9-26(23,24)25/h1-5,11-12H,6-9,16H2,(H,17,20)(H,18,19)(H,21,22)(H2,23,24,25)/t11-,12+/m0/s1

Potential Energy
Epot(MMFF94)=43.1791 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 387.329 g/mol
• logS: -0.57192
• SlogP: -1.91283
• Reactive groups: 0

Topological Properties

• Globularity: 0.0817141
• Sterimol/B1: 2.58419
• Sterimol/B2: 3.17147
• Sterimol/B3: 3.92912
• Sterimol/B4: 7.95373
• Sterimol/L: 17.6597

Surface and Volume Properties

• Accessible surface: 613.004
• Positive charged surface: 376.437
• Negative charged surface: 236.567
• Volume: 333.875
• Hydrophobic surface: 282.05
• Hydrophilic surface: 330.954

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• 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: 1
• Oprea's lead like rule: 0