AURORAFEINCHEMIE-ZINC04062211

MMsINC code: MMs00465014

• Type: Ionized
• Formula: C₂₀H₂₄NO₆-
• 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)/p-1/b21-16+/t12-,13-,15-,17+,19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=114.004 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.413 g/mol
• logS: -3.3076
• SlogP: 0.5081
• Reactive groups: 0

Topological Properties

• Globularity: 0.122186
• Sterimol/B1: 2.2771
• Sterimol/B2: 5.56559
• Sterimol/B3: 6.60574
• Sterimol/B4: 7.02948
• Sterimol/L: 14.0136

Surface and Volume Properties

• Accessible surface: 599.16
• Positive charged surface: 381.413
• Negative charged surface: 217.747
• Volume: 343.625
• Hydrophobic surface: 339.281
• Hydrophilic surface: 259.879

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 2
• 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