OAKWOOD-ZINC04533906

MMsINC code: MMs02553279

• Type: Neutral
• Formula: C₁₄H₂₅NO₁₁
• SMILES: O1C(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C(NC(=O)C)C1O
• InChI: InChI=1/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11+,12+,13-,14+/m0/s1

Potential Energy
Epot(MMFF94)=126.956 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 383.35 g/mol
• logS: 1.16025
• SlogP: -5.2534
• Reactive groups: 0

Topological Properties

• Globularity: 0.139407
• Sterimol/B1: 3.30204
• Sterimol/B2: 3.47682
• Sterimol/B3: 4.40278
• Sterimol/B4: 8.047
• Sterimol/L: 15.1079

Surface and Volume Properties

• Accessible surface: 594.707
• Positive charged surface: 454.551
• Negative charged surface: 140.156
• Volume: 321
• Hydrophobic surface: 265.063
• Hydrophilic surface: 329.644

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0