PUBCHEM-ZINC05649181

MMsINC code: MMs03335326

• Type: Neutral
• Formula: C₂₃H₃₄O₄
• SMILES: O(C(=O)C)C1C2(C(CC1(O)CCC)C1C(C3C(=CC(=O)CC3)CC1)CC2)C
• InChI: InChI=1/C23H34O4/c1-4-10-23(26)13-20-19-7-5-15-12-16(25)6-8-17(15)18(19)9-11-22(20,3)21(23)27-14(2)24/h12,17-21,26H,4-11,13H2,1-3H3/t17-,18-,19-,20-,21+,22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=129.905 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.521 g/mol
• logS: -5.20681
• SlogP: 4.201
• Reactive groups: 1

Topological Properties

• Globularity: 0.150563
• Sterimol/B1: 2.49284
• Sterimol/B2: 2.77737
• Sterimol/B3: 5.47149
• Sterimol/B4: 9.34541
• Sterimol/L: 15.9549

Surface and Volume Properties

• Accessible surface: 610.314
• Positive charged surface: 427.166
• Negative charged surface: 183.148
• Volume: 376.75
• Hydrophobic surface: 472.263
• Hydrophilic surface: 138.051

Pharmacophoric Properties

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