NCID-ZINC04962952

MMsINC code: MMs02419564

• Type: Neutral
• Formula: C₂₀H₃₀O₂
• SMILES: OC(=O)C1(C2CC=C3C(CCC(C3)(C=C)C)C2(CCC1)C)C
• InChI: InChI=1/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22)/t15-,16+,18+,19+,20+/m0/s1

Potential Energy
Epot(MMFF94)=101.729 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 302.458 g/mol
• logS: -5.91949
• SlogP: 5.2062
• Reactive groups: 0

Topological Properties

• Globularity: 0.147892
• Sterimol/B1: 2.55107
• Sterimol/B2: 4.09628
• Sterimol/B3: 4.69673
• Sterimol/B4: 5.17229
• Sterimol/L: 14.0986

Surface and Volume Properties

• Accessible surface: 510.127
• Positive charged surface: 347.991
• Negative charged surface: 162.135
• Volume: 320.25
• Hydrophobic surface: 342.882
• Hydrophilic surface: 167.245

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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: 1
• Oprea's lead like rule: 1