PUBCHEM-ZINC05832622

MMsINC code: MMs03406260

• Type: Neutral
• Formula: C₂₁H₂₅NO₈
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1Oc1cc2OC(=O)C3=C(CCCC3)c2cc1
• InChI: InChI=1/C21H25NO8/c1-10(24)22-17-19(26)18(25)16(9-23)30-21(17)28-11-6-7-13-12-4-2-3-5-14(12)20(27)29-15(13)8-11/h6-8,16-19,21,23,25-26H,2-5,9H2,1H3,(H,22,24)/t16-,17+,18+,19+,21-/m0/s1

Potential Energy
Epot(MMFF94)=122.92 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 419.43 g/mol
• logS: -3.84165
• SlogP: 0.2557
• Reactive groups: 0

Topological Properties

• Globularity: 0.0642229
• Sterimol/B1: 2.196
• Sterimol/B2: 2.75928
• Sterimol/B3: 5.27992
• Sterimol/B4: 8.28948
• Sterimol/L: 17.1911

Surface and Volume Properties

• Accessible surface: 656.643
• Positive charged surface: 457.545
• Negative charged surface: 199.098
• Volume: 373.375
• Hydrophobic surface: 437.011
• Hydrophilic surface: 219.632

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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