FDA-ZINC03831046

MMsINC code: MMs01726940

• Type: Neutral
• Formula: C₂₁H₂₆O₂
• SMILES: O(C)c1cc2CCC3C4CCC(O)(C#C)C4(CCC3c2cc1)C
• InChI: InChI=1/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19-,20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=122.519 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 310.437 g/mol
• logS: -5.54937
• SlogP: 3.91558
• Reactive groups: 0

Topological Properties

• Globularity: 0.0806852
• Sterimol/B1: 2.00737
• Sterimol/B2: 3.72738
• Sterimol/B3: 4.71499
• Sterimol/B4: 5.05203
• Sterimol/L: 16.7409

Surface and Volume Properties

• Accessible surface: 535.726
• Positive charged surface: 373.076
• Negative charged surface: 162.65
• Volume: 320.375
• Hydrophobic surface: 475.236
• Hydrophilic surface: 60.49

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1