PUBCHEM-ZINC05923536

MMsINC code: MMs03445151

• Type: Neutral
• Formula: C₁₉H₂₉NO₇
• SMILES: O1C2CCN(CC=C(COC(=O)C(O)(C)C(C)C(O)C(CC)C1=O)C2=O)C
• InChI: InChI=1/C19H29NO7/c1-5-13-15(21)11(2)19(3,25)18(24)26-10-12-6-8-20(4)9-7-14(16(12)22)27-17(13)23/h6,11,13-15,21,25H,5,7-10H2,1-4H3/b12-6-/t11-,13-,14-,15+,19-/m1/s1

Potential Energy
Epot(MMFF94)=228.794 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 383.441 g/mol
• logS: -2.57556
• SlogP: 0.0602
• Reactive groups: 1

Topological Properties

• Globularity: 0.218113
• Sterimol/B1: 2.24224
• Sterimol/B2: 2.66893
• Sterimol/B3: 5.58284
• Sterimol/B4: 8.50198
• Sterimol/L: 12.7975

Surface and Volume Properties

• Accessible surface: 533.374
• Positive charged surface: 391.209
• Negative charged surface: 142.166
• Volume: 351.75
• Hydrophobic surface: 345.055
• Hydrophilic surface: 188.319

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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