AURORAFEINCHEMIE-ZINC04027841

MMsINC code: MMs00462442

• Type: Neutral
• Formula: C₂₃H₃₃NO₆
• SMILES: O1CC(=CC1=O)C1CCC2(O)C3C(CCC12C)C1(C(CC(O[N+](=O)[O-])CC1)CC3)C
• InChI: InChI=1/C23H33NO6/c1-21-8-5-16(30-24(27)28)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)29-13-14/h11,15-19,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1

Potential Energy
Epot(MMFF94)=139.157 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 419.518 g/mol
• logS: -5.56067
• SlogP: 3.8203
• Reactive groups: 1

Topological Properties

• Globularity: 0.164199
• Sterimol/B1: 2.03553
• Sterimol/B2: 4.18578
• Sterimol/B3: 4.85109
• Sterimol/B4: 7.06261
• Sterimol/L: 18.8344

Surface and Volume Properties

• Accessible surface: 591.049
• Positive charged surface: 354.81
• Negative charged surface: 236.239
• Volume: 386.75
• Hydrophobic surface: 368.923
• Hydrophilic surface: 222.126

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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