ENAMINE-ZINC04952581

MMsINC code: MMs01569923

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=98.4433 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: 0.0686721
• Sterimol/B1: 2.07328
• Sterimol/B2: 3.7024
• Sterimol/B3: 6.29759
• Sterimol/B4: 6.51834
• Sterimol/L: 17.2366

Surface and Volume Properties

• Accessible surface: 641.529
• Positive charged surface: 429.651
• Negative charged surface: 211.879
• Volume: 352.875
• Hydrophobic surface: 510.74
• Hydrophilic surface: 130.789

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