CHEMBLOCK-ZINC04601061

MMsINC code: MMs00560799

• Type: Neutral
• Formula: C₂₁H₂₉NO₅
• SMILES: O(CC)c1cc(ccc1OCC)CCNC(=O)C1CC(=CCC1C(O)=O)C
• InChI: InChI=1/C21H29NO5/c1-4-26-18-9-7-15(13-19(18)27-5-2)10-11-22-20(23)17-12-14(3)6-8-16(17)21(24)25/h6-7,9,13,16-17H,4-5,8,10-12H2,1-3H3,(H,22,23)(H,24,25)/t16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=67.7793 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 375.465 g/mol
• logS: -2.60536
• SlogP: 3.19977
• Reactive groups: 0

Topological Properties

• Globularity: 0.0640504
• Sterimol/B1: 2.59903
• Sterimol/B2: 3.32149
• Sterimol/B3: 5.05896
• Sterimol/B4: 8.1728
• Sterimol/L: 19.3635

Surface and Volume Properties

• Accessible surface: 712.089
• Positive charged surface: 506.358
• Negative charged surface: 205.731
• Volume: 370.625
• Hydrophobic surface: 528.65
• Hydrophilic surface: 183.439

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