NCID-ZINC04972965

MMsINC code: MMs02421795

• Type: Neutral
• Formula: C₂₃H₂₉NO₈
• SMILES: Oc1ccc(cc1)C1C(C(OCCCC)=O)C(=O)C(C(=O)N)C(=O)C1C(OCCCC)=O
• InChI: InChI=1/C23H29NO8/c1-3-5-11-31-22(29)16-15(13-7-9-14(25)10-8-13)17(23(30)32-12-6-4-2)20(27)18(19(16)26)21(24)28/h7-10,15-18,25H,3-6,11-12H2,1-2H3,(H2,24,28)/t15-,16-,17+,18+

Potential Energy
Epot(MMFF94)=37.0808 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 447.484 g/mol
• logS: -4.1968
• SlogP: 1.6481
• Reactive groups: 0

Topological Properties

• Globularity: 0.0598339
• Sterimol/B1: 3.01652
• Sterimol/B2: 4.92168
• Sterimol/B3: 5.76609
• Sterimol/B4: 7.35839
• Sterimol/L: 21.9367

Surface and Volume Properties

• Accessible surface: 755.989
• Positive charged surface: 518.185
• Negative charged surface: 237.804
• Volume: 416.875
• Hydrophobic surface: 481.103
• Hydrophilic surface: 274.886

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• 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: 0