PUBCHEM-ZINC03874623

MMsINC code: MMs03082492

• Type: Neutral
• Formula: C₁₈H₂₈N₃O₈P
• SMILES: P(OC(CCCC)C(=O)NC(CC(C)C)C(=O)Nc1ccc([N+](=O)[O-])cc1)(O)(O)=O
• InChI: InChI=1/C18H28N3O8P/c1-4-5-6-16(29-30(26,27)28)18(23)20-15(11-12(2)3)17(22)19-13-7-9-14(10-8-13)21(24)25/h7-10,12,15-16H,4-6,11H2,1-3H3,(H,19,22)(H,20,23)(H2,26,27,28)/t15-,16+/m1/s1

Potential Energy
Epot(MMFF94)=31.8729 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 445.409 g/mol
• logS: -5.25365
• SlogP: 1.6621
• Reactive groups: 0

Topological Properties

• Globularity: 0.135284
• Sterimol/B1: 2.70086
• Sterimol/B2: 3.43512
• Sterimol/B3: 6.72146
• Sterimol/B4: 7.92462
• Sterimol/L: 18.8292

Surface and Volume Properties

• Accessible surface: 712.107
• Positive charged surface: 401.093
• Negative charged surface: 311.014
• Volume: 392.625
• Hydrophobic surface: 380.969
• Hydrophilic surface: 331.138

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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