AURORAFEINCHEMIE-ZINC04073604

MMsINC code: MMs00466484

• Type: Neutral
• Formula: C₁₈H₃₁N₃O₇
• SMILES: O(C(C)(C)C)C(=O)NC(C(=O)N1CCC(CC1)C(=O)NC(C(O)C)C(O)=O)C
• InChI: InChI=1/C18H31N3O7/c1-10(19-17(27)28-18(3,4)5)15(24)21-8-6-12(7-9-21)14(23)20-13(11(2)22)16(25)26/h10-13,22H,6-9H2,1-5H3,(H,19,27)(H,20,23)(H,25,26)/t10-,11-,13-/m0/s1

Potential Energy
Epot(MMFF94)=70.5039 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 401.46 g/mol
• logS: -1.81729
• SlogP: 0.0884
• Reactive groups: 0

Topological Properties

• Globularity: 0.0690046
• Sterimol/B1: 2.35903
• Sterimol/B2: 2.71762
• Sterimol/B3: 5.4042
• Sterimol/B4: 7.49827
• Sterimol/L: 19.2755

Surface and Volume Properties

• Accessible surface: 685.085
• Positive charged surface: 471.826
• Negative charged surface: 213.259
• Volume: 374.625
• Hydrophobic surface: 375.738
• Hydrophilic surface: 309.347

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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