AURORAFEINCHEMIE-ZINC04082048

MMsINC code: MMs00467162

• Type: Neutral
• Formula: C₂₃H₃₂O₇
• SMILES: O1CC(=CC1=O)C1C2(CCC3C(CCC4(O)CC(O)CCC34C=O)C2(O)CC1O)C
• InChI: InChI=1/C23H32O7/c1-20-5-3-15-16(4-7-22(28)9-14(25)2-6-21(15,22)12-24)23(20,29)10-17(26)19(20)13-8-18(27)30-11-13/h8,12,14-17,19,25-26,28-29H,2-7,9-11H2,1H3/t14-,15-,16+,17-,19-,20+,21-,22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=160.255 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 420.502 g/mol
• logS: -2.2266
• SlogP: 0.869
• Reactive groups: 1

Topological Properties

• Globularity: 0.176766
• Sterimol/B1: 3.03224
• Sterimol/B2: 3.06059
• Sterimol/B3: 5.59181
• Sterimol/B4: 5.79936
• Sterimol/L: 16.703

Surface and Volume Properties

• Accessible surface: 570.197
• Positive charged surface: 391.339
• Negative charged surface: 178.858
• Volume: 383
• Hydrophobic surface: 313.695
• Hydrophilic surface: 256.502

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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