PUBCHEM-ZINC04096770

MMsINC code: MMs03090091

• Type: Neutral
• Formula: C₂₁H₃₂O₄
• SMILES: OC1CC2CCC3C(C2(CC1)C)C(=O)CC1(C3CCC1C(=O)CO)C
• InChI: InChI=1/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-16,19,22-23H,3-11H2,1-2H3/t12-,13-,14+,15-,16-,19-,20+,21-/m1/s1

Potential Energy
Epot(MMFF94)=143.532 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.483 g/mol
• logS: -3.91668
• SlogP: 2.7466
• Reactive groups: 1

Topological Properties

• Globularity: 0.212275
• Sterimol/B1: 1.969
• Sterimol/B2: 3.81115
• Sterimol/B3: 4.97842
• Sterimol/B4: 7.06792
• Sterimol/L: 14.7948

Surface and Volume Properties

• Accessible surface: 539.81
• Positive charged surface: 392.045
• Negative charged surface: 147.765
• Volume: 342.375
• Hydrophobic surface: 370.642
• Hydrophilic surface: 169.168

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1