CHEMBLOCK-ZINC04689787

MMsINC code: MMs00569579

• Type: Neutral
• Formula: C₂₃H₂₇NO₅
• SMILES: O(C1CCCC1)c1ccc(cc1)C(NC(=O)C(Oc1ccccc1)C)CC(O)=O
• InChI: InChI=1/C23H27NO5/c1-16(28-18-7-3-2-4-8-18)23(27)24-21(15-22(25)26)17-11-13-20(14-12-17)29-19-9-5-6-10-19/h2-4,7-8,11-14,16,19,21H,5-6,9-10,15H2,1H3,(H,24,27)(H,25,26)/t16-,21+/m0/s1

Potential Energy
Epot(MMFF94)=94.6847 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 397.471 g/mol
• logS: -4.587
• SlogP: 4.203
• Reactive groups: 0

Topological Properties

• Globularity: 0.0577986
• Sterimol/B1: 3.75936
• Sterimol/B2: 4.24045
• Sterimol/B3: 6.52836
• Sterimol/B4: 7.3978
• Sterimol/L: 18.0586

Surface and Volume Properties

• Accessible surface: 705.262
• Positive charged surface: 445.426
• Negative charged surface: 259.836
• Volume: 389.625
• Hydrophobic surface: 562.487
• Hydrophilic surface: 142.775

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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