AURORAFEINCHEMIE-ZINC04044136

MMsINC code: MMs00464288

• Type: Neutral
• Formula: C₂₃H₃₂O₇
• SMILES: O1CC(=CC1=O)C1CCC2(O)C3C(CCC12C)C1(CCC(O)CC1(O)CC3)C(O)=O
• InChI: InChI=1/C23H32O7/c1-20-6-3-16-17(23(20,29)9-5-15(20)13-10-18(25)30-12-13)4-7-21(28)11-14(24)2-8-22(16,21)19(26)27/h10,14-17,24,28-29H,2-9,11-12H2,1H3,(H,26,27)/t14-,15-,16-,17+,20+,21+,22+,23+/m0/s1

Potential Energy
Epot(MMFF94)=166.482 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 420.502 g/mol
• logS: -2.5942
• SlogP: 1.7839
• Reactive groups: 0

Topological Properties

• Globularity: 0.18308
• Sterimol/B1: 2.22692
• Sterimol/B2: 4.14227
• Sterimol/B3: 4.74724
• Sterimol/B4: 7.34309
• Sterimol/L: 15.292

Surface and Volume Properties

• Accessible surface: 571.966
• Positive charged surface: 410.151
• Negative charged surface: 161.814
• Volume: 378.875
• Hydrophobic surface: 329.922
• Hydrophilic surface: 242.044

Pharmacophoric Properties

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