NCID-ZINC04897312

MMsINC code: MMs02414326

• Type: Neutral
• Formula: C₂₀H₃₂O₃
• SMILES: OC1CCC2(C(CCC34C2CCC(C3)(C=C4)CO)C1(CO)C)C
• InChI: InChI=1/C20H32O3/c1-17-6-5-16(23)18(2,12-21)14(17)4-8-20-10-9-19(11-20,13-22)7-3-15(17)20/h9-10,14-16,21-23H,3-8,11-13H2,1-2H3/t14-,15-,16+,17+,18-,19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=231.879 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 320.473 g/mol
• logS: -3.66158
• SlogP: 2.891
• Reactive groups: 0

Topological Properties

• Globularity: 0.15472
• Sterimol/B1: 2.79043
• Sterimol/B2: 3.85808
• Sterimol/B3: 4.76313
• Sterimol/B4: 5.06981
• Sterimol/L: 14.5723

Surface and Volume Properties

• Accessible surface: 508.846
• Positive charged surface: 402.695
• Negative charged surface: 106.151
• Volume: 320.25
• Hydrophobic surface: 343.158
• Hydrophilic surface: 165.688

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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