PUBCHEM-ZINC05275524

MMsINC code: MMs03229939

• Type: Neutral
• Formula: C₂₁H₃₀O₄
• SMILES: O1CC23C(CCC2C2C(CC3)C3(C(=CC(=O)CC3)CC2)C)C1(O)CO
• InChI: InChI=1/C21H30O4/c1-19-8-6-14(23)10-13(19)2-3-15-16(19)7-9-20-12-25-21(24,11-22)18(20)5-4-17(15)20/h10,15-18,22,24H,2-9,11-12H2,1H3/t15-,16+,17-,18+,19-,20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=141.734 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.467 g/mol
• logS: -4.67154
• SlogP: 2.8257
• Reactive groups: 1

Topological Properties

• Globularity: 0.145585
• Sterimol/B1: 2.14825
• Sterimol/B2: 3.80842
• Sterimol/B3: 5.02279
• Sterimol/B4: 5.7052
• Sterimol/L: 15.1417

Surface and Volume Properties

• Accessible surface: 535.776
• Positive charged surface: 382.679
• Negative charged surface: 153.097
• Volume: 334.625
• Hydrophobic surface: 375.156
• Hydrophilic surface: 160.62

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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