SIAL-ZINC04556632

MMsINC code: MMs03922715

• Type: Neutral
• Formula: C₂₀H₂₅NO₅
• SMILES: OC1CCC2C3C\C(=N\OCC(O)=O)\c4cc(O)ccc4C3CCC12C
• InChI: InChI=1/C20H25NO5/c1-20-7-6-13-12-3-2-11(22)8-15(12)17(21-26-10-19(24)25)9-14(13)16(20)4-5-18(20)23/h2-3,8,13-14,16,18,22-23H,4-7,9-10H2,1H3,(H,24,25)/b21-17+/t13-,14-,16+,18+,20+/m0/s1

Potential Energy
Epot(MMFF94)=118.756 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 359.422 g/mol
• logS: -3.45146
• SlogP: 2.872
• Reactive groups: 0

Topological Properties

• Globularity: 0.0868332
• Sterimol/B1: 2.03222
• Sterimol/B2: 5.06616
• Sterimol/B3: 6.41798
• Sterimol/B4: 7.15444
• Sterimol/L: 14.3542

Surface and Volume Properties

• Accessible surface: 594.748
• Positive charged surface: 414.747
• Negative charged surface: 180.001
• Volume: 337.125
• Hydrophobic surface: 371.615
• Hydrophilic surface: 223.133

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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