PUBCHEM-ZINC03766485

MMsINC code: MMs03074932

• Type: Neutral
• Formula: C₂₂H₂₄N₂O₆
• SMILES: O(C)c1ccc(cc1)C(=O)C1C(N(CCNCCO)C(=O)C1=O)c1ccc(O)cc1
• InChI: InChI=1/C22H24N2O6/c1-30-17-8-4-15(5-9-17)20(27)18-19(14-2-6-16(26)7-3-14)24(22(29)21(18)28)12-10-23-11-13-25/h2-9,18-19,23,25-26H,10-13H2,1H3/t18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=97.5276 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.442 g/mol
• logS: -3.01377
• SlogP: 1.0297
• Reactive groups: 0

Topological Properties

• Globularity: 0.0837374
• Sterimol/B1: 3.91626
• Sterimol/B2: 4.2676
• Sterimol/B3: 4.64348
• Sterimol/B4: 8.24653
• Sterimol/L: 20.075

Surface and Volume Properties

• Accessible surface: 706.42
• Positive charged surface: 465.656
• Negative charged surface: 240.764
• Volume: 382.625
• Hydrophobic surface: 482.511
• Hydrophilic surface: 223.909

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• 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: 0
• Oprea's lead like rule: 1