AURORAFEINCHEMIE-ZINC03850704

MMsINC code: MMs00457342

• Type: Neutral
• Formula: C₁₂H₂₁NO₈
• SMILES: OC1CC(O)(CC(C(O)C(O)CO)C1NC(=O)C)C(O)=O
• InChI: InChI=1/C12H21NO8/c1-5(15)13-9-6(10(18)8(17)4-14)2-12(21,11(19)20)3-7(9)16/h6-10,14,16-18,21H,2-4H2,1H3,(H,13,15)(H,19,20)/t6-,7+,8-,9-,10+,12-/m1/s1

Potential Energy
Epot(MMFF94)=89.8827 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 307.299 g/mol
• logS: 0.61768
• SlogP: -3.2082
• Reactive groups: 0

Topological Properties

• Globularity: 0.244905
• Sterimol/B1: 2.13754
• Sterimol/B2: 3.08509
• Sterimol/B3: 4.8266
• Sterimol/B4: 9.33914
• Sterimol/L: 12.4946

Surface and Volume Properties

• Accessible surface: 504.738
• Positive charged surface: 344.387
• Negative charged surface: 160.351
• Volume: 265.5
• Hydrophobic surface: 203.598
• Hydrophilic surface: 301.14

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• 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: 1
• Oprea's lead like rule: 0