AURORAFEINCHEMIE-ZINC04082597

MMsINC code: MMs00467348

• Type: Neutral
• Formula: C₂₃H₂₈O₆
• SMILES: O1C23C(C4CCC(O)(C(=O)COC(=O)C)C4(CC12)C)CCC1=CC(=O)C=CC13C
• InChI: InChI=1/C23H28O6/c1-13(24)28-12-18(26)22(27)9-7-16-17-5-4-14-10-15(25)6-8-20(14,2)23(17)19(29-23)11-21(16,22)3/h6,8,10,16-17,19,27H,4-5,7,9,11-12H2,1-3H3/t16-,17-,19-,20-,21-,22-,23+/m0/s1

Potential Energy
Epot(MMFF94)=171.046 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.471 g/mol
• logS: -3.76576
• SlogP: 2.2889
• Reactive groups: 1

Topological Properties

• Globularity: 0.0975233
• Sterimol/B1: 2.74102
• Sterimol/B2: 3.00519
• Sterimol/B3: 4.89333
• Sterimol/B4: 6.81476
• Sterimol/L: 18.1128

Surface and Volume Properties

• Accessible surface: 608.767
• Positive charged surface: 375.139
• Negative charged surface: 233.628
• Volume: 375.5
• Hydrophobic surface: 422.046
• Hydrophilic surface: 186.721

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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