NCID-ZINC04972912

MMsINC code: MMs02421683

• Type: Neutral
• Formula: C₁₉H₂₄O₇
• SMILES: O1C2C(C(=C)C1=O)C(OC(=O)C(C)C)\C=C/1\CCC3OC3(C2)C(OC\1)O
• InChI: InChI=1/C19H24O7/c1-9(2)16(20)24-12-6-11-4-5-14-19(26-14,18(22)23-8-11)7-13-15(12)10(3)17(21)25-13/h6,9,12-15,18,22H,3-5,7-8H2,1-2H3/b11-6-/t12-,13-,14-,15-,18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=223.625 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.394 g/mol
• logS: -2.43978
• SlogP: 1.2485
• Reactive groups: 1

Topological Properties

• Globularity: 0.320294
• Sterimol/B1: 3.45799
• Sterimol/B2: 3.88226
• Sterimol/B3: 4.98434
• Sterimol/B4: 7.3363
• Sterimol/L: 11.989

Surface and Volume Properties

• Accessible surface: 522.417
• Positive charged surface: 318.252
• Negative charged surface: 204.165
• Volume: 325
• Hydrophobic surface: 301.215
• Hydrophilic surface: 221.202

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• 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