PUBCHEM-ZINC06158511

MMsINC code: MMs03569587

• Type: Neutral
• Formula: C₂₃H₂₇NO₅
• SMILES: O(Cc1ccccc1)c1ccc(cc1)CC(NC(=O)CC(CC=C)C(O)=O)CO
• InChI: InChI=1/C23H27NO5/c1-2-6-19(23(27)28)14-22(26)24-20(15-25)13-17-9-11-21(12-10-17)29-16-18-7-4-3-5-8-18/h2-5,7-12,19-20,25H,1,6,13-16H2,(H,24,26)(H,27,28)/t19-,20+/m1/s1

Potential Energy
Epot(MMFF94)=88.5068 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 397.471 g/mol
• logS: -3.84751
• SlogP: 3.21857
• Reactive groups: 0

Topological Properties

• Globularity: 0.0579182
• Sterimol/B1: 2.21507
• Sterimol/B2: 3.61624
• Sterimol/B3: 4.09213
• Sterimol/B4: 10.3145
• Sterimol/L: 18.9627

Surface and Volume Properties

• Accessible surface: 729.024
• Positive charged surface: 462.498
• Negative charged surface: 266.526
• Volume: 392.625
• Hydrophobic surface: 536.043
• Hydrophilic surface: 192.981

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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