PUBCHEM-ZINC04552361

MMsINC code: MMs03133345

• Type: Neutral
• Formula: C₂₄H₃₄O₄
• SMILES: O(C(=O)C)C1CC2=CCC3C4CCC(C(=O)CC=O)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C24H34O4/c1-15(26)28-17-8-11-23(2)16(14-17)4-5-18-19-6-7-21(22(27)10-13-25)24(19,3)12-9-20(18)23/h4,13,17-21H,5-12,14H2,1-3H3/t17-,18+,19-,20-,21-,23+,24-/m1/s1

Potential Energy
Epot(MMFF94)=116.81 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.532 g/mol
• logS: -5.69344
• SlogP: 4.6552
• Reactive groups: 1

Topological Properties

• Globularity: 0.150666
• Sterimol/B1: 2.26563
• Sterimol/B2: 2.46783
• Sterimol/B3: 6.0528
• Sterimol/B4: 7.42139
• Sterimol/L: 17.1974

Surface and Volume Properties

• Accessible surface: 620.97
• Positive charged surface: 429.378
• Negative charged surface: 191.592
• Volume: 390
• Hydrophobic surface: 475.316
• Hydrophilic surface: 145.654

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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