AURORAFEINCHEMIE-ZINC04026987

MMsINC code: MMs00461988

• Type: Neutral
• Formula: C₂₃H₃₂O₅
• SMILES: O(C(=O)CCC(O)=O)C1CC2=CCC3C4CCC(=O)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C23H32O5/c1-22-11-9-15(28-21(27)8-7-20(25)26)13-14(22)3-4-16-17-5-6-19(24)23(17,2)12-10-18(16)22/h3,15-18H,4-13H2,1-2H3,(H,25,26)/t15-,16+,17-,18-,22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=111.542 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.504 g/mol
• logS: -3.88131
• SlogP: 4.2949
• Reactive groups: 1

Topological Properties

• Globularity: 0.0691094
• Sterimol/B1: 2.0185
• Sterimol/B2: 3.76408
• Sterimol/B3: 4.59715
• Sterimol/B4: 5.38022
• Sterimol/L: 19.5989

Surface and Volume Properties

• Accessible surface: 625.282
• Positive charged surface: 428.253
• Negative charged surface: 197.029
• Volume: 376.5
• Hydrophobic surface: 421.32
• Hydrophilic surface: 203.962

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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