PUBCHEM-ZINC06256635

MMsINC code: MMs03642136

• Type: Neutral
• Formula: C₁₈H₃₁N₃O₆
• SMILES: OC1C(NC(=O)C(NC)C(C)C)C=C(CC1O)C(=O)NC(C(C)C)C(O)=O
• InChI: InChI=1/C18H31N3O6/c1-8(2)13(19-5)17(25)20-11-6-10(7-12(22)15(11)23)16(24)21-14(9(3)4)18(26)27/h6,8-9,11-15,19,22-23H,7H2,1-5H3,(H,20,25)(H,21,24)(H,26,27)/t11-,12-,13-,14-,15+/m0/s1

Potential Energy
Epot(MMFF94)=85.1362 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 385.461 g/mol
• logS: -1.30105
• SlogP: -1.0075
• Reactive groups: 0

Topological Properties

• Globularity: 0.0884658
• Sterimol/B1: 2.27854
• Sterimol/B2: 4.68177
• Sterimol/B3: 5.5066
• Sterimol/B4: 6.54535
• Sterimol/L: 17.1721

Surface and Volume Properties

• Accessible surface: 659.653
• Positive charged surface: 468.006
• Negative charged surface: 191.647
• Volume: 368
• Hydrophobic surface: 351
• Hydrophilic surface: 308.653

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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