IBS-ZINC02213397

MMsINC code: MMs01804759

• Type: Neutral
• Formula: C₁₆H₂₈N₂O₅
• SMILES: O(C(C)(C)C)C(=O)NC(C(=O)NCC1CCC(CC1)C(O)=O)C
• InChI: InChI=1/C16H28N2O5/c1-10(18-15(22)23-16(2,3)4)13(19)17-9-11-5-7-12(8-6-11)14(20)21/h10-12H,5-9H2,1-4H3,(H,17,19)(H,18,22)(H,20,21)/t10-,11-,12-/m0/s1

Potential Energy
Epot(MMFF94)=30.5054 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 328.409 g/mol
• logS: -2.10591
• SlogP: 1.9068
• Reactive groups: 0

Topological Properties

• Globularity: 0.0333013
• Sterimol/B1: 2.13772
• Sterimol/B2: 2.57154
• Sterimol/B3: 4.14037
• Sterimol/B4: 5.80516
• Sterimol/L: 19.872

Surface and Volume Properties

• Accessible surface: 611.839
• Positive charged surface: 434.97
• Negative charged surface: 176.869
• Volume: 322.625
• Hydrophobic surface: 373.74
• Hydrophilic surface: 238.099

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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