NCID-ZINC04416466

MMsINC code: MMs02386264

• Type: Neutral
• Formula: C₂₁H₃₀O₄
• SMILES: OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)C(O)C3)C)C(=O)C
• InChI: InChI=1/C21H30O4/c1-12(22)21(25)9-6-16-14-11-18(24)17-10-13(23)4-7-19(17,2)15(14)5-8-20(16,21)3/h10,14-16,18,24-25H,4-9,11H2,1-3H3/t14-,15+,16+,18-,19-,20+,21+/m1/s1

Potential Energy
Epot(MMFF94)=140.445 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.467 g/mol
• logS: -3.46452
• SlogP: 2.8092
• Reactive groups: 1

Topological Properties

• Globularity: 0.152051
• Sterimol/B1: 2.5622
• Sterimol/B2: 3.51988
• Sterimol/B3: 3.95596
• Sterimol/B4: 6.19511
• Sterimol/L: 15.0373

Surface and Volume Properties

• Accessible surface: 526.531
• Positive charged surface: 346.964
• Negative charged surface: 179.567
• Volume: 335.75
• Hydrophobic surface: 365.657
• Hydrophilic surface: 160.874

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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