NCID-ZINC01848711

MMsINC code: MMs02371457

• 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)=95.1207 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: 0.101969
• Sterimol/B1: 1.97749
• Sterimol/B2: 3.65031
• Sterimol/B3: 4.87258
• Sterimol/B4: 5.32477
• Sterimol/L: 14.508

Surface and Volume Properties

• Accessible surface: 476.241
• Positive charged surface: 344.94
• Negative charged surface: 131.302
• Volume: 277
• Hydrophobic surface: 362.594
• Hydrophilic surface: 113.647

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