PUBCHEM-ZINC06763431

MMsINC code: MMs03856940

• Type: Neutral
• Formula: C₂₀H₃₄N₂O₅
• SMILES: O1CC(NC(=O)C(C\C=C/CCCC1=O)CC(=O)NC(CO)C)C(C)(C)C
• InChI: InChI=1/C20H34N2O5/c1-14(12-23)21-17(24)11-15-9-7-5-6-8-10-18(25)27-13-16(20(2,3)4)22-19(15)26/h5,7,14-16,23H,6,8-13H2,1-4H3,(H,21,24)(H,22,26)/b7-5-/t14-,15-,16+/m0/s1

Potential Energy
Epot(MMFF94)=94.8897 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.501 g/mol
• logS: -1.85508
• SlogP: 1.694
• Reactive groups: 0

Topological Properties

• Globularity: 0.280014
• Sterimol/B1: 3.40994
• Sterimol/B2: 4.1013
• Sterimol/B3: 4.97548
• Sterimol/B4: 8.41253
• Sterimol/L: 13.5328

Surface and Volume Properties

• Accessible surface: 598.931
• Positive charged surface: 431.055
• Negative charged surface: 167.877
• Volume: 382.875
• Hydrophobic surface: 397.416
• Hydrophilic surface: 201.515

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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