PUBCHEM-ZINC05764565

MMsINC code: MMs03378094

• Type: Neutral
• Formula: C₁₉H₂₆O₃
• SMILES: O(C)c1cc2CCC3C4CC(O)C(O)C4(CCC3c2cc1)C
• InChI: InChI=1/C19H26O3/c1-19-8-7-14-13-6-4-12(22-2)9-11(13)3-5-15(14)16(19)10-17(20)18(19)21/h4,6,9,14-18,20-21H,3,5,7-8,10H2,1-2H3/t14-,15-,16-,17+,18+,19-/m0/s1

Potential Energy
Epot(MMFF94)=132.358 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 302.414 g/mol
• logS: -4.22641
• SlogP: 2.88297
• Reactive groups: 0

Topological Properties

• Globularity: 0.0747136
• Sterimol/B1: 2.01196
• Sterimol/B2: 3.70007
• Sterimol/B3: 4.94866
• Sterimol/B4: 5.19983
• Sterimol/L: 16.12

Surface and Volume Properties

• Accessible surface: 514.863
• Positive charged surface: 394.902
• Negative charged surface: 119.961
• Volume: 303.875
• Hydrophobic surface: 408.036
• Hydrophilic surface: 106.827

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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