SIAL-ZINC04546704

MMsINC code: MMs03922100

• Type: Neutral
• Formula: C₂₁H₃₀O₃
• SMILES: OC1CC2C3C(CCC2(C)C1C(=O)C)C1(C(=CC(=O)CC1)CC3)C
• InChI: InChI=1/C21H30O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21+/m0/s1

Potential Energy
Epot(MMFF94)=109.004 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 330.468 g/mol
• logS: -4.98439
• SlogP: 3.6943
• Reactive groups: 1

Topological Properties

• Globularity: 0.116782
• Sterimol/B1: 2.13621
• Sterimol/B2: 3.03788
• Sterimol/B3: 3.89484
• Sterimol/B4: 6.71746
• Sterimol/L: 14.779

Surface and Volume Properties

• Accessible surface: 530.19
• Positive charged surface: 347.982
• Negative charged surface: 182.207
• Volume: 330.75
• Hydrophobic surface: 382.598
• Hydrophilic surface: 147.592

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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