PUBCHEM-ZINC06442346

MMsINC code: MMs03732242

• Type: Neutral
• Formula: C₂₁H₃₀O₄
• SMILES: OC1/C(/CC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C)=C/C(O)=O
• InChI: InChI=1/C21H30O4/c1-20-7-5-14(22)11-13(20)3-4-15-16(20)6-8-21(2)17(15)9-12(19(21)25)10-18(23)24/h3,10,14-17,19,22,25H,4-9,11H2,1-2H3,(H,23,24)/b12-10-/t14-,15+,16-,17+,19-,20+,21+/m0/s1

Potential Energy
Epot(MMFF94)=120.923 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.467 g/mol
• logS: -3.60636
• SlogP: 3.2919
• Reactive groups: 0

Topological Properties

• Globularity: 0.104686
• Sterimol/B1: 2.46442
• Sterimol/B2: 3.00613
• Sterimol/B3: 5.23034
• Sterimol/B4: 5.77305
• Sterimol/L: 17.3385

Surface and Volume Properties

• Accessible surface: 546.982
• Positive charged surface: 389.698
• Negative charged surface: 157.284
• Volume: 340.75
• Hydrophobic surface: 339.021
• Hydrophilic surface: 207.961

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