PUBCHEM-ZINC05275875

MMsINC code: MMs03230126

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=135.158 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: 0.142734
• Sterimol/B1: 2.67374
• Sterimol/B2: 2.80519
• Sterimol/B3: 5.4211
• Sterimol/B4: 5.48618
• Sterimol/L: 15.8249

Surface and Volume Properties

• Accessible surface: 537.592
• Positive charged surface: 390.678
• Negative charged surface: 146.914
• Volume: 342.125
• Hydrophobic surface: 348.291
• Hydrophilic surface: 189.301

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