NCID-ZINC04743112

MMsINC code: MMs02399394

• Type: Neutral
• Formula: C₂₀H₃₀O₂
• SMILES: O=C1CC2(C3C(C4CCC(C(O)C)C4(CC3)C)CCC2=C1)C
• InChI: InChI=1/C20H30O2/c1-12(21)16-6-7-17-15-5-4-13-10-14(22)11-20(13,3)18(15)8-9-19(16,17)2/h10,12,15-18,21H,4-9,11H2,1-3H3/t12-,15+,16-,17+,18+,19-,20+/m1/s1

Potential Energy
Epot(MMFF94)=111.224 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 302.458 g/mol
• logS: -5.60619
• SlogP: 4.1252
• Reactive groups: 1

Topological Properties

• Globularity: 0.121208
• Sterimol/B1: 3.44123
• Sterimol/B2: 3.66052
• Sterimol/B3: 3.73029
• Sterimol/B4: 4.73141
• Sterimol/L: 15.1902

Surface and Volume Properties

• Accessible surface: 506.762
• Positive charged surface: 349.301
• Negative charged surface: 157.461
• Volume: 317.875
• Hydrophobic surface: 375.94
• Hydrophilic surface: 130.822

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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