PUBCHEM-ZINC06268798

MMsINC code: MMs03649619

• Type: Neutral
• Formula: C₂₃H₃₂O₇
• SMILES: O1CC(=CC1=O)C1CCC2(O)C3C(CC(O)C12C)C1(CCC(O)CC1(O)CC3)C=O
• InChI: InChI=1/C23H32O7/c1-20-15(13-8-19(27)30-11-13)4-7-23(20,29)16-3-6-22(28)10-14(25)2-5-21(22,12-24)17(16)9-18(20)26/h8,12,14-18,25-26,28-29H,2-7,9-11H2,1H3/t14-,15-,16-,17-,18+,20-,21+,22+,23+/m1/s1

Potential Energy
Epot(MMFF94)=169.618 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 420.502 g/mol
• logS: -1.91315
• SlogP: 0.869
• Reactive groups: 1

Topological Properties

• Globularity: 0.225557
• Sterimol/B1: 2.22166
• Sterimol/B2: 4.36385
• Sterimol/B3: 4.96675
• Sterimol/B4: 7.08476
• Sterimol/L: 14.4333

Surface and Volume Properties

• Accessible surface: 570.682
• Positive charged surface: 397.9
• Negative charged surface: 172.782
• Volume: 381
• Hydrophobic surface: 307.612
• Hydrophilic surface: 263.07

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