PUBCHEM-ZINC05186683

MMsINC code: MMs03221510

• Type: Neutral
• Formula: C₂₃H₃₄O₄
• SMILES: O(C(=O)C)C1(CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C)C(=O)C
• InChI: InChI=1/C23H34O4/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h5,17-20,26H,6-13H2,1-4H3/t17-,18-,19+,20+,21-,22-,23+/m0/s1

Potential Energy
Epot(MMFF94)=243.766 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.521 g/mol
• logS: -4.57351
• SlogP: 4.201
• Reactive groups: 0

Topological Properties

• Globularity: 0.189109
• Sterimol/B1: 2.35764
• Sterimol/B2: 3.93857
• Sterimol/B3: 4.13927
• Sterimol/B4: 7.1473
• Sterimol/L: 14.7228

Surface and Volume Properties

• Accessible surface: 560.738
• Positive charged surface: 401.365
• Negative charged surface: 159.373
• Volume: 367
• Hydrophobic surface: 456.566
• Hydrophilic surface: 104.172

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