AURORAFEINCHEMIE-ZINC06084165

MMsINC code: MMs00476737

• Type: Neutral
• Formula: C₂₀H₃₀N₂O₅
• SMILES: o1cccc1C(=O)NC(C(C)C)C(OCC(=O)NC1CCCC(C)C1C)=O
• InChI: InChI=1/C20H30N2O5/c1-12(2)18(22-19(24)16-9-6-10-26-16)20(25)27-11-17(23)21-15-8-5-7-13(3)14(15)4/h6,9-10,12-15,18H,5,7-8,11H2,1-4H3,(H,21,23)(H,22,24)/t13-,14+,15-,18-/m0/s1

Potential Energy
Epot(MMFF94)=70.3012 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.469 g/mol
• logS: -4.7822
• SlogP: 2.5181
• Reactive groups: 0

Topological Properties

• Globularity: 0.0578539
• Sterimol/B1: 2.41174
• Sterimol/B2: 3.42589
• Sterimol/B3: 4.76714
• Sterimol/B4: 7.12078
• Sterimol/L: 20.3264

Surface and Volume Properties

• Accessible surface: 673.924
• Positive charged surface: 432.789
• Negative charged surface: 241.135
• Volume: 372.5
• Hydrophobic surface: 499.522
• Hydrophilic surface: 174.402

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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