ASINEX-ZINC03875995

MMsINC code: MMs00290922

• Type: Neutral
• Formula: C₂₁H₃₀O₄
• SMILES: OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)C(=O)CO
• InChI: InChI=1/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17-,19+,20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=149.368 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.467 g/mol
• logS: -4.59288
• SlogP: 2.8108
• Reactive groups: 1

Topological Properties

• Globularity: 0.141517
• Sterimol/B1: 2.1348
• Sterimol/B2: 3.07437
• Sterimol/B3: 5.41168
• Sterimol/B4: 6.0177
• Sterimol/L: 15.6535

Surface and Volume Properties

• Accessible surface: 534.215
• Positive charged surface: 365.316
• Negative charged surface: 168.899
• Volume: 337.875
• Hydrophobic surface: 361.696
• Hydrophilic surface: 172.519

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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