NCID-ZINC01855567

MMsINC code: MMs02371882

• Type: Neutral
• Formula: C₉H₁₈N₃O₇P
• SMILES: P(O)(O)(=O)CNC(=O)C(NC(=O)C(N)CCC(O)=O)C
• InChI: InChI=1/C9H18N3O7P/c1-5(8(15)11-4-20(17,18)19)12-9(16)6(10)2-3-7(13)14/h5-6H,2-4,10H2,1H3,(H,11,15)(H,12,16)(H,13,14)(H2,17,18,19)/t5-,6-/m0/s1

Potential Energy
Epot(MMFF94)=5.41021 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 311.231 g/mol
• logS: 0.93024
• SlogP: -3.1356
• Reactive groups: 0

Topological Properties

• Globularity: 0.0514036
• Sterimol/B1: 2.17553
• Sterimol/B2: 2.79247
• Sterimol/B3: 3.92692
• Sterimol/B4: 7.95495
• Sterimol/L: 15.1879

Surface and Volume Properties

• Accessible surface: 543.322
• Positive charged surface: 339.079
• Negative charged surface: 204.244
• Volume: 257
• Hydrophobic surface: 171.933
• Hydrophilic surface: 371.389

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