NCID-ZINC04963976

MMsINC code: MMs02420628

• Type: Neutral
• Formula: C₁₈H₂₀O₃
• SMILES: OC1C2(C(CC1=O)C=1C(CC2)c2c(cc(O)cc2)CC=1)C
• InChI: InChI=1/C18H20O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3-5,8,13,15,17,19,21H,2,6-7,9H2,1H3/t13-,15-,17-,18+/m0/s1

Potential Energy
Epot(MMFF94)=117.617 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 284.355 g/mol
• logS: -3.31868
• SlogP: 2.70827
• Reactive groups: 0

Topological Properties

• Globularity: 0.147931
• Sterimol/B1: 2.35132
• Sterimol/B2: 3.13435
• Sterimol/B3: 5.51279
• Sterimol/B4: 5.74251
• Sterimol/L: 14.196

Surface and Volume Properties

• Accessible surface: 478.666
• Positive charged surface: 321.127
• Negative charged surface: 157.539
• Volume: 273.625
• Hydrophobic surface: 326.181
• Hydrophilic surface: 152.485

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1