PUBCHEM-ZINC06031437

MMsINC code: MMs03503991

• Type: Neutral
• Formula: C₁₈H₂₇NO₇
• SMILES: O1C2C3N(CC2)CC=C3COC(=O)C(O)(C)C(CC(O)(C(O)C)C1=O)C
• InChI: InChI=1/C18H27NO7/c1-10-8-18(24,11(2)20)16(22)26-13-5-7-19-6-4-12(14(13)19)9-25-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17+,18+/m1/s1

Potential Energy
Epot(MMFF94)=178.597 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 369.414 g/mol
• logS: -2.12058
• SlogP: -0.6416
• Reactive groups: 0

Topological Properties

• Globularity: 0.22416
• Sterimol/B1: 2.08068
• Sterimol/B2: 4.81008
• Sterimol/B3: 5.78562
• Sterimol/B4: 5.95413
• Sterimol/L: 11.9677

Surface and Volume Properties

• Accessible surface: 516.056
• Positive charged surface: 361.751
• Negative charged surface: 154.306
• Volume: 333.625
• Hydrophobic surface: 305.793
• Hydrophilic surface: 210.263

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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