PUBCHEM-ZINC05159418

MMsINC code: MMs03215255

• Type: Neutral
• Formula: C₂₁H₂₈O₃
• SMILES: OC1CC2C(C3CC=C(C(=O)C)C13C)CCC1=CC(=O)CCC12C
• InChI: InChI=1/C21H28O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h6,10,15,17-19,24H,4-5,7-9,11H2,1-3H3/t15-,17-,18-,19+,20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=132.991 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 328.452 g/mol
• logS: -3.9615
• SlogP: 3.6144
• Reactive groups: 1

Topological Properties

• Globularity: 0.111235
• Sterimol/B1: 2.85388
• Sterimol/B2: 4.23655
• Sterimol/B3: 4.30649
• Sterimol/B4: 5.08581
• Sterimol/L: 15.6663

Surface and Volume Properties

• Accessible surface: 527.885
• Positive charged surface: 355.633
• Negative charged surface: 172.252
• Volume: 328.5
• Hydrophobic surface: 381.449
• Hydrophilic surface: 146.436

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