ENAMINE-ZINC04952588

MMsINC code: MMs01569924

• Type: Neutral
• Formula: C₂₁H₂₃NO₅
• SMILES: O(C)c1cc(C(OC(C(=O)NC2CCCc3c2cccc3)C)=O)c(O)cc1
• InChI: InChI=1/C21H23NO5/c1-13(27-21(25)17-12-15(26-2)10-11-19(17)23)20(24)22-18-9-5-7-14-6-3-4-8-16(14)18/h3-4,6,8,10-13,18,23H,5,7,9H2,1-2H3,(H,22,24)/t13-,18+/m1/s1

Potential Energy
Epot(MMFF94)=98.9838 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 369.417 g/mol
• logS: -4.62358
• SlogP: 3.23537
• Reactive groups: 0

Topological Properties

• Globularity: 0.0896338
• Sterimol/B1: 2.04486
• Sterimol/B2: 4.25364
• Sterimol/B3: 4.7923
• Sterimol/B4: 8.47494
• Sterimol/L: 17.3192

Surface and Volume Properties

• Accessible surface: 646.286
• Positive charged surface: 430.712
• Negative charged surface: 215.574
• Volume: 352.5
• Hydrophobic surface: 519.27
• Hydrophilic surface: 127.016

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: 0
• Oprea's lead like rule: 1