AURORAFEINCHEMIE-ZINC04062214

MMsINC code: MMs00465017

• Type: Neutral
• Formula: C₂₀H₂₅NO₆
• SMILES: OC1C2(C(CC1O)C1C\C(=N\OCC(O)=O)\c3cc(O)ccc3C1CC2)C
• InChI: InChI=1/C20H25NO6/c1-20-5-4-12-11-3-2-10(22)6-14(11)16(21-27-9-18(24)25)7-13(12)15(20)8-17(23)19(20)26/h2-3,6,12-13,15,17,19,22-23,26H,4-5,7-9H2,1H3,(H,24,25)/b21-16+/t12-,13+,15-,17+,19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=135.969 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 375.421 g/mol
• logS: -3.04715
• SlogP: 1.8428
• Reactive groups: 0

Topological Properties

• Globularity: 0.235417
• Sterimol/B1: 3.03061
• Sterimol/B2: 3.20496
• Sterimol/B3: 5.44642
• Sterimol/B4: 9.27472
• Sterimol/L: 14.1605

Surface and Volume Properties

• Accessible surface: 585.339
• Positive charged surface: 396.434
• Negative charged surface: 188.905
• Volume: 340.125
• Hydrophobic surface: 321.1
• Hydrophilic surface: 264.239

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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