PUBCHEM-ZINC04096800

MMsINC code: MMs03090116

• Type: Neutral
• Formula: C₂₁H₃₂O₄
• SMILES: OC1(CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C)C(=O)CO
• InChI: InChI=1/C21H32O4/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/h3,14-17,22-23,25H,4-12H2,1-2H3/t14-,15-,16+,17-,19+,20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=153.742 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.483 g/mol
• logS: -3.74554
• SlogP: 2.6026
• Reactive groups: 1

Topological Properties

• Globularity: 0.124163
• Sterimol/B1: 2.30413
• Sterimol/B2: 2.44713
• Sterimol/B3: 5.69125
• Sterimol/B4: 5.76197
• Sterimol/L: 15.8181

Surface and Volume Properties

• Accessible surface: 549.659
• Positive charged surface: 405.367
• Negative charged surface: 144.292
• Volume: 342.375
• Hydrophobic surface: 371.727
• Hydrophilic surface: 177.932

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