PUBCHEM-ZINC05167162

MMsINC code: MMs03219425

• Type: Neutral
• Formula: C₂₁H₃₀O₃
• SMILES: OC1C2=CC(=O)CCC2(C2C(C3CCC(C(=O)C)C3(CC2)C)C1)C
• InChI: InChI=1/C21H30O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h10,14-17,19,24H,4-9,11H2,1-3H3/t14-,15+,16-,17-,19+,20+,21+/m0/s1

Potential Energy
Epot(MMFF94)=111.711 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 330.468 g/mol
• logS: -4.67734
• SlogP: 3.6943
• Reactive groups: 1

Topological Properties

• Globularity: 0.129409
• Sterimol/B1: 2.30941
• Sterimol/B2: 3.48335
• Sterimol/B3: 3.56011
• Sterimol/B4: 6.39092
• Sterimol/L: 14.8934

Surface and Volume Properties

• Accessible surface: 522.296
• Positive charged surface: 349.581
• Negative charged surface: 172.715
• Volume: 331.125
• Hydrophobic surface: 387.486
• Hydrophilic surface: 134.81

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