PUBCHEM-ZINC05276613

MMsINC code: MMs03230475

• Type: Neutral
• Formula: C₂₁H₃₂O₄
• SMILES: OC1(CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C)CC(O)=O
• InChI: InChI=1/C21H32O4/c1-19-8-5-14(22)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)12-18(23)24/h3,14-17,22,25H,4-12H2,1-2H3,(H,23,24)/t14-,15+,16-,17+,19-,20+,21-/m0/s1

Potential Energy
Epot(MMFF94)=122.931 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.483 g/mol
• logS: -3.49449
• SlogP: 3.5159
• Reactive groups: 0

Topological Properties

• Globularity: 0.114132
• Sterimol/B1: 2.24237
• Sterimol/B2: 2.74513
• Sterimol/B3: 5.60272
• Sterimol/B4: 5.88164
• Sterimol/L: 16.8019

Surface and Volume Properties

• Accessible surface: 546.147
• Positive charged surface: 389.671
• Negative charged surface: 156.476
• Volume: 346
• Hydrophobic surface: 342.555
• Hydrophilic surface: 203.592

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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