AURORAFEINCHEMIE-ZINC00533966

MMsINC code: MMs00447344

• Type: Neutral
• Formula: C₁₈H₂₆N₂O₃
• SMILES: O(C(=O)C(NC(=O)NC1CCCCC1C)Cc1ccccc1)C
• InChI: InChI=1/C18H26N2O3/c1-13-8-6-7-11-15(13)19-18(22)20-16(17(21)23-2)12-14-9-4-3-5-10-14/h3-5,9-10,13,15-16H,6-8,11-12H2,1-2H3,(H2,19,20,22)/t13-,15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=31.267 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 318.417 g/mol
• logS: -3.51478
• SlogP: 2.64857
• Reactive groups: 1

Topological Properties

• Globularity: 0.0753015
• Sterimol/B1: 3.25185
• Sterimol/B2: 3.8701
• Sterimol/B3: 4.08472
• Sterimol/B4: 8.87964
• Sterimol/L: 14.0081

Surface and Volume Properties

• Accessible surface: 600.052
• Positive charged surface: 427.756
• Negative charged surface: 172.295
• Volume: 328.875
• Hydrophobic surface: 512.489
• Hydrophilic surface: 87.563

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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