PUBCHEM-ZINC06795757

MMsINC code: MMs03863148

• Type: Neutral
• Formula: C₁₈H₃₀N₂O₅
• SMILES: O1C(CNC(=O)C(C\C=C\CCCCC1=O)CC(=O)NC(CO)C)C
• InChI: InChI=1/C18H30N2O5/c1-13(12-21)20-16(22)10-15-8-6-4-3-5-7-9-17(23)25-14(2)11-19-18(15)24/h4,6,13-15,21H,3,5,7-12H2,1-2H3,(H,19,24)(H,20,22)/b6-4+/t13-,14-,15-/m0/s1

Potential Energy
Epot(MMFF94)=61.2548 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 354.447 g/mol
• logS: -1.76499
• SlogP: 1.0579
• Reactive groups: 0

Topological Properties

• Globularity: 0.174234
• Sterimol/B1: 2.70329
• Sterimol/B2: 3.77427
• Sterimol/B3: 5.61818
• Sterimol/B4: 8.34384
• Sterimol/L: 15.0501

Surface and Volume Properties

• Accessible surface: 598.722
• Positive charged surface: 446.044
• Negative charged surface: 152.678
• Volume: 352.375
• Hydrophobic surface: 411.281
• Hydrophilic surface: 187.441

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