AURORAFEINCHEMIE-ZINC00533965

MMsINC code: MMs00447343

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=31.3614 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: 0.116342
• Sterimol/B1: 2.2009
• Sterimol/B2: 4.63152
• Sterimol/B3: 5.38672
• Sterimol/B4: 8.30466
• Sterimol/L: 13.7013

Surface and Volume Properties

• Accessible surface: 605.802
• Positive charged surface: 431.679
• Negative charged surface: 174.123
• Volume: 324.625
• Hydrophobic surface: 520.151
• Hydrophilic surface: 85.651

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