AURORAFEINCHEMIE-ZINC04028953

MMsINC code: MMs00463199

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=121.594 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: 0.0476307
• Sterimol/B1: 2.29264
• Sterimol/B2: 2.7785
• Sterimol/B3: 4.09126
• Sterimol/B4: 10.4654
• Sterimol/L: 17.3589

Surface and Volume Properties

• Accessible surface: 664.232
• Positive charged surface: 458.394
• Negative charged surface: 205.838
• Volume: 373.25
• Hydrophobic surface: 438.275
• Hydrophilic surface: 225.957

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