SPECS-ZINC04104864

MMsINC code: MMs03937046

• Type: Neutral
• Formula: C₂₃H₃₄O₄
• SMILES: O(C(=O)C)C1CC2=CCC3C4CC(O)C(C(=O)C)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C23H34O4/c1-13(24)21-20(26)12-19-17-6-5-15-11-16(27-14(2)25)7-9-22(15,3)18(17)8-10-23(19,21)4/h5,16-21,26H,6-12H2,1-4H3/t16-,17+,18-,19+,20-,21-,22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=127.148 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.521 g/mol
• logS: -4.75512
• SlogP: 4.0569
• Reactive groups: 0

Topological Properties

• Globularity: 0.0779474
• Sterimol/B1: 3.07227
• Sterimol/B2: 3.51436
• Sterimol/B3: 4.23494
• Sterimol/B4: 5.40306
• Sterimol/L: 18.8353

Surface and Volume Properties

• Accessible surface: 607.791
• Positive charged surface: 422.647
• Negative charged surface: 185.144
• Volume: 376.125
• Hydrophobic surface: 463.776
• Hydrophilic surface: 144.015

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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