NCID-ZINC04896386

MMsINC code: MMs02413458

• Type: Neutral
• Formula: C₂₀H₃₀O₆
• SMILES: O1C2C(C3CCC(OC(=O)CC)C3(CC2(CCC(O)=O)C)C)CCC1=O
• InChI: InChI=1/C20H30O6/c1-4-16(23)25-14-7-6-13-12-5-8-17(24)26-18(12)19(2,10-9-15(21)22)11-20(13,14)3/h12-14,18H,4-11H2,1-3H3,(H,21,22)/t12-,13+,14-,18+,19-,20+/m1/s1

Potential Energy
Epot(MMFF94)=108.949 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.454 g/mol
• logS: -2.53992
• SlogP: 3.3211
• Reactive groups: 1

Topological Properties

• Globularity: 0.185245
• Sterimol/B1: 3.57311
• Sterimol/B2: 4.53182
• Sterimol/B3: 4.91393
• Sterimol/B4: 7.49763
• Sterimol/L: 15.3192

Surface and Volume Properties

• Accessible surface: 591.33
• Positive charged surface: 391.284
• Negative charged surface: 200.046
• Volume: 349.625
• Hydrophobic surface: 363.873
• Hydrophilic surface: 227.457

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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