PUBCHEM-ZINC03766486

MMsINC code: MMs03074940

• Type: Neutral
• Formula: C₂₂H₂₄N₂O₆
• SMILES: O(C)c1ccc(cc1)C(=O)C=1C(N(CCNCCO)C(=O)C=1O)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/h2-9,19,23,25-26,28H,10-13H2,1H3/t19-/m1/s1

Potential Energy
Epot(MMFF94)=107.493 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.442 g/mol
• logS: -3.11543
• SlogP: 1.6565
• Reactive groups: 1

Topological Properties

• Globularity: 0.166401
• Sterimol/B1: 2.19425
• Sterimol/B2: 2.63196
• Sterimol/B3: 8.13482
• Sterimol/B4: 8.2634
• Sterimol/L: 18.0635

Surface and Volume Properties

• Accessible surface: 687.102
• Positive charged surface: 473.649
• Negative charged surface: 213.453
• Volume: 385.25
• Hydrophobic surface: 450.096
• Hydrophilic surface: 237.006

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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