PUBCHEM-ZINC03744386

MMsINC code: MMs03067814

• Type: Neutral
• Formula: C₂₆H₂₇NO₃
• SMILES: O(CC)c1ccccc1C(N1CCCC1C(O)=O)c1ccc(cc1)-c1ccccc1
• InChI: InChI=1/C26H27NO3/c1-2-30-24-13-7-6-11-22(24)25(27-18-8-12-23(27)26(28)29)21-16-14-20(15-17-21)19-9-4-3-5-10-19/h3-7,9-11,13-17,23,25H,2,8,12,18H2,1H3,(H,28,29)/t23-,25-/m1/s1

Potential Energy
Epot(MMFF94)=144.168 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 401.506 g/mol
• logS: -6.37642
• SlogP: 5.4862
• Reactive groups: 0

Topological Properties

• Globularity: 0.229256
• Sterimol/B1: 2.24888
• Sterimol/B2: 2.54698
• Sterimol/B3: 7.62744
• Sterimol/B4: 10.2933
• Sterimol/L: 15.7459

Surface and Volume Properties

• Accessible surface: 671.7
• Positive charged surface: 423.391
• Negative charged surface: 239.446
• Volume: 402.875
• Hydrophobic surface: 584.419
• Hydrophilic surface: 87.281

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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: 1