PUBCHEM-ZINC04763974

MMsINC code: MMs03168039

• Type: Neutral
• Formula: C₂₁H₃₂N₂O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(C(CC)C)C(=O)NC(CC(C)C)C(OC)=O
• InChI: InChI=1/C21H32N2O5/c1-6-15(4)18(19(24)22-17(12-14(2)3)20(25)27-5)23-21(26)28-13-16-10-8-7-9-11-16/h7-11,14-15,17-18H,6,12-13H2,1-5H3,(H,22,24)(H,23,26)/t15-,17+,18-/m1/s1

Potential Energy
Epot(MMFF94)=88.9555 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.496 g/mol
• logS: -4.99396
• SlogP: 3.2978
• Reactive groups: 0

Topological Properties

• Globularity: 0.0666774
• Sterimol/B1: 2.53391
• Sterimol/B2: 3.4587
• Sterimol/B3: 5.53668
• Sterimol/B4: 7.95169
• Sterimol/L: 19.9862

Surface and Volume Properties

• Accessible surface: 714.705
• Positive charged surface: 484.072
• Negative charged surface: 230.633
• Volume: 396.5
• Hydrophobic surface: 546.155
• Hydrophilic surface: 168.55

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1