PUBCHEM-ZINC05832583

MMsINC code: MMs03406244

• 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)=128.525 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: 0.0578213
• Sterimol/B1: 2.24036
• Sterimol/B2: 2.5769
• Sterimol/B3: 4.8545
• Sterimol/B4: 8.35107
• Sterimol/L: 17.1892

Surface and Volume Properties

• Accessible surface: 654.769
• Positive charged surface: 463.217
• Negative charged surface: 191.552
• Volume: 371.125
• Hydrophobic surface: 444.78
• Hydrophilic surface: 209.989

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