ANALYTICONDISCOVERY-ZINC04222646

MMsINC code: MMs00031133

• Type: Ionized
• Formula: C₂₀H₂₈NO₅-
• SMILES: O(CC(=O)[O-])c1cc(c2c(CC(CC2)C(C(=O)NCCOC)C)c1C)C
• InChI: InChI=1/C20H29NO5/c1-12-9-18(26-11-19(22)23)14(3)17-10-15(5-6-16(12)17)13(2)20(24)21-7-8-25-4/h9,13,15H,5-8,10-11H2,1-4H3,(H,21,24)(H,22,23)/p-1/t13-,15+/m0/s1

Potential Energy
Epot(MMFF94)=74.6801 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.446 g/mol
• logS: -4.16219
• SlogP: 0.93568
• Reactive groups: 0

Topological Properties

• Globularity: 0.034199
• Sterimol/B1: 2.09899
• Sterimol/B2: 2.65212
• Sterimol/B3: 3.6318
• Sterimol/B4: 8.61534
• Sterimol/L: 18.7501

Surface and Volume Properties

• Accessible surface: 659.975
• Positive charged surface: 465.72
• Negative charged surface: 194.255
• Volume: 360.75
• Hydrophobic surface: 504.688
• Hydrophilic surface: 155.287

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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