PUBCHEM-ZINC04552420

MMsINC code: MMs03133372

• Type: Neutral
• Formula: C₂₀H₂₈O₃
• SMILES: OC1CC2=CCC3C4CC(C=O)C(=O)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C20H28O3/c1-19-7-5-14(22)10-13(19)3-4-15-16(19)6-8-20(2)17(15)9-12(11-21)18(20)23/h3,11-12,14-17,22H,4-10H2,1-2H3/t12-,14-,15+,16-,17+,19+,20+/m0/s1

Potential Energy
Epot(MMFF94)=120.565 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 316.441 g/mol
• logS: -3.41803
• SlogP: 3.3042
• Reactive groups: 1

Topological Properties

• Globularity: 0.143158
• Sterimol/B1: 2.45296
• Sterimol/B2: 2.97522
• Sterimol/B3: 5.152
• Sterimol/B4: 5.78826
• Sterimol/L: 15.3508

Surface and Volume Properties

• Accessible surface: 509.608
• Positive charged surface: 351.551
• Negative charged surface: 158.057
• Volume: 313.5
• Hydrophobic surface: 328.408
• Hydrophilic surface: 181.2

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