PUBCHEM-ZINC06091885

MMsINC code: MMs03537961

• Type: Neutral
• Formula: C₁₅H₂₁NO₉
• SMILES: O1CC(O)C(O)C(O)C1(O)CNC(Cc1cc(O)c(O)cc1)C(O)=O
• InChI: InChI=1/C15H21NO9/c17-9-2-1-7(4-10(9)18)3-8(14(22)23)16-6-15(24)13(21)12(20)11(19)5-25-15/h1-2,4,8,11-13,16-21,24H,3,5-6H2,(H,22,23)/t8-,11+,12+,13-,15+/m0/s1

Potential Energy
Epot(MMFF94)=123.824 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 359.331 g/mol
• logS: 0.00393
• SlogP: -2.51543
• Reactive groups: 0

Topological Properties

• Globularity: 0.123472
• Sterimol/B1: 2.33704
• Sterimol/B2: 4.82568
• Sterimol/B3: 5.0296
• Sterimol/B4: 7.45527
• Sterimol/L: 14.3675

Surface and Volume Properties

• Accessible surface: 572.487
• Positive charged surface: 400.091
• Negative charged surface: 172.396
• Volume: 306.75
• Hydrophobic surface: 234.755
• Hydrophilic surface: 337.732

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 10
• 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: 1
• Oprea's lead like rule: 0