PUBCHEM-ZINC03934877

MMsINC code: MMs03084824

• Type: Neutral
• Formula: C₂₃H₃₀O₃
• SMILES: O=C1CCC2(C3C(C4CCC(C(=O)CO)C4(CC3)C)CCC2=C1)CC#C
• InChI: InChI=1/C23H30O3/c1-3-10-23-12-8-16(25)13-15(23)4-5-17-18-6-7-20(21(26)14-24)22(18,2)11-9-19(17)23/h1,13,17-20,24H,4-12,14H2,2H3/t17-,18-,19-,20+,22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=149.045 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 354.49 g/mol
• logS: -6.27906
• SlogP: 3.69931
• Reactive groups: 1

Topological Properties

• Globularity: 0.158023
• Sterimol/B1: 3.62891
• Sterimol/B2: 3.91002
• Sterimol/B3: 5.11051
• Sterimol/B4: 5.22645
• Sterimol/L: 15.4469

Surface and Volume Properties

• Accessible surface: 564.607
• Positive charged surface: 358.37
• Negative charged surface: 206.237
• Volume: 359.5
• Hydrophobic surface: 423.606
• Hydrophilic surface: 141.001

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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