FDA-ZINC03830271

MMsINC code: MMs01726056

• Type: Neutral
• Formula: C₂₈H₃₁N₃O₆
• SMILES: O(C(=O)C=1C(C(C(OC)=O)C(=NC=1C)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/h4-7,9-12,15,23-24,26H,8,13-14,16-17H2,1-3H3/t23-,24-,26+/m0/s1

Potential Energy
Epot(MMFF94)=131.029 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: 0.105413
• Sterimol/B1: 4.75754
• Sterimol/B2: 4.99406
• Sterimol/B3: 5.82055
• Sterimol/B4: 7.87334
• Sterimol/L: 19.5173

Surface and Volume Properties

• Accessible surface: 808.586
• Positive charged surface: 517.546
• Negative charged surface: 291.04
• Volume: 474.375
• Hydrophobic surface: 677.547
• Hydrophilic surface: 131.039

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