PUBCHEM-ZINC06398284

MMsINC code: MMs03707058

• Type: Neutral
• Formula: C₁₈H₃₁N₃O₆
• SMILES: OC(=O)C1N(CCC1)C(=O)C(NC(=O)CC(O)C(=O)NCCC)C(CC)C
• InChI: InChI=1/C18H31N3O6/c1-4-8-19-16(24)13(22)10-14(23)20-15(11(3)5-2)17(25)21-9-6-7-12(21)18(26)27/h11-13,15,22H,4-10H2,1-3H3,(H,19,24)(H,20,23)(H,26,27)/t11-,12+,13+,15+/m0/s1

Potential Energy
Epot(MMFF94)=74.9316 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 385.461 g/mol
• logS: -2.00481
• SlogP: -0.1299
• Reactive groups: 0

Topological Properties

• Globularity: 0.0824592
• Sterimol/B1: 3.52403
• Sterimol/B2: 3.61762
• Sterimol/B3: 4.97809
• Sterimol/B4: 7.67846
• Sterimol/L: 18.1101

Surface and Volume Properties

• Accessible surface: 679.164
• Positive charged surface: 482.12
• Negative charged surface: 197.044
• Volume: 370.5
• Hydrophobic surface: 408.532
• Hydrophilic surface: 270.632

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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