FDA-ZINC03800980

MMsINC code: MMs01725915

• Type: Neutral
• Formula: C₂₈H₃₁N₃O₆
• SMILES: O(C(=O)C1C(C(C(OC)=O)=C(N=C1C)C)c1cc([N+](=O)[O-])ccc1)C1CCCN(C1)Cc1ccccc1
• InChI: InChI=1/C28H31N3O6/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20/h4-7,9-12,15,23,25-26H,8,13-14,16-17H2,1-3H3/t23-,25+,26-/m1/s1

Potential Energy
Epot(MMFF94)=144.033 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 505.571 g/mol
• logS: -6.04633
• SlogP: 4.6903
• Reactive groups: 0

Topological Properties

• Globularity: 0.193073
• Sterimol/B1: 3.79218
• Sterimol/B2: 3.84488
• Sterimol/B3: 8.10499
• Sterimol/B4: 8.89516
• Sterimol/L: 17.8919

Surface and Volume Properties

• Accessible surface: 760.419
• Positive charged surface: 482.776
• Negative charged surface: 277.643
• Volume: 471.375
• Hydrophobic surface: 620.063
• Hydrophilic surface: 140.356

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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