PUBCHEM-ZINC05276703

MMsINC code: MMs03230550

• 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)=123.633 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: 0.124996
• Sterimol/B1: 2.27342
• Sterimol/B2: 2.57065
• Sterimol/B3: 5.67038
• Sterimol/B4: 5.86245
• Sterimol/L: 16.2003

Surface and Volume Properties

• Accessible surface: 541.798
• Positive charged surface: 390.097
• Negative charged surface: 151.702
• Volume: 343.625
• Hydrophobic surface: 349.182
• Hydrophilic surface: 192.616

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