NCID-ZINC00026297

MMsINC code: MMs02213100

• Type: Neutral
• Formula: C₁₈H₂₄O₂
• SMILES: OC1CC2(C(C1)C1C(CC2)c2c(cc(O)cc2)CC1)C
• InChI: InChI=1/C18H24O2/c1-18-7-6-15-14-5-3-12(19)8-11(14)2-4-16(15)17(18)9-13(20)10-18/h3,5,8,13,15-17,19-20H,2,4,6-7,9-10H2,1H3/t13-,15-,16-,17+,18-/m1/s1

Potential Energy
Epot(MMFF94)=92.8724 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 272.388 g/mol
• logS: -4.84529
• SlogP: 3.60917
• Reactive groups: 0

Topological Properties

• Globularity: 0.0939622
• Sterimol/B1: 1.969
• Sterimol/B2: 3.57038
• Sterimol/B3: 4.83385
• Sterimol/B4: 5.41597
• Sterimol/L: 14.6905

Surface and Volume Properties

• Accessible surface: 481.531
• Positive charged surface: 343.913
• Negative charged surface: 137.618
• Volume: 277.5
• Hydrophobic surface: 364.809
• Hydrophilic surface: 116.722

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: 0
• Oprea's lead like rule: 1