NCID-ZINC04972967

MMsINC code: MMs02421803

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=82.2036 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: 0.0963484
• Sterimol/B1: 2.37232
• Sterimol/B2: 4.09417
• Sterimol/B3: 4.51906
• Sterimol/B4: 11.8387
• Sterimol/L: 19.4523

Surface and Volume Properties

• Accessible surface: 735.528
• Positive charged surface: 514.346
• Negative charged surface: 221.182
• Volume: 407.75
• Hydrophobic surface: 476.639
• Hydrophilic surface: 258.889

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