PUBCHEM-ZINC06032270

MMsINC code: MMs03504971

• Type: Neutral
• Formula: C₂₀H₂₈O₂
• SMILES: OC(=O)C1(C2CCC34C(=CCC(C3)C(C4)=C)C2(CCC1)C)C
• InChI: InChI=1/C20H28O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h6,14-15H,1,4-5,7-12H2,2-3H3,(H,21,22)/t14-,15+,18-,19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=140.678 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 300.442 g/mol
• logS: -5.31918
• SlogP: 4.9602
• Reactive groups: 0

Topological Properties

• Globularity: 0.256056
• Sterimol/B1: 2.13355
• Sterimol/B2: 3.66252
• Sterimol/B3: 4.99986
• Sterimol/B4: 5.8856
• Sterimol/L: 12.5937

Surface and Volume Properties

• Accessible surface: 490.939
• Positive charged surface: 347.897
• Negative charged surface: 143.042
• Volume: 308.25
• Hydrophobic surface: 362.099
• Hydrophilic surface: 128.84

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