PUBCHEM-ZINC05601876

MMsINC code: MMs03320968

• Type: Neutral
• Formula: C₂₁H₂₈O₄
• SMILES: OC1CC2C(C3CC=C(C(=O)C)C13C)=CCC1=CC(O)C(O)CC12C
• InChI: InChI=1/C21H28O4/c1-11(22)14-6-7-15-13-5-4-12-8-17(23)18(24)10-20(12,2)16(13)9-19(25)21(14,15)3/h5-6,8,15-19,23-25H,4,7,9-10H2,1-3H3/t15-,16+,17-,18-,19+,20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=165.869 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.451 g/mol
• logS: -2.00041
• SlogP: 2.2971
• Reactive groups: 1

Topological Properties

• Globularity: 0.173206
• Sterimol/B1: 2.57987
• Sterimol/B2: 3.51294
• Sterimol/B3: 4.72629
• Sterimol/B4: 6.65695
• Sterimol/L: 14.4822

Surface and Volume Properties

• Accessible surface: 534.323
• Positive charged surface: 360.736
• Negative charged surface: 173.587
• Volume: 333
• Hydrophobic surface: 306.552
• Hydrophilic surface: 227.771

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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