PUBCHEM-ZINC06158053

MMsINC code: MMs03569064

• Type: Neutral
• Formula: C₉H₁₅NO₇
• SMILES: O1C(C(O)C(O)CO)C(O)C(N)C=C1C(O)=O
• InChI: InChI=1/C9H15NO7/c10-3-1-5(9(15)16)17-8(6(3)13)7(14)4(12)2-11/h1,3-4,6-8,11-14H,2,10H2,(H,15,16)/t3-,4-,6+,7-,8+/m1/s1

Potential Energy
Epot(MMFF94)=74.3574 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 249.219 g/mol
• logS: 0.79135
• SlogP: -3.244
• Reactive groups: 0

Topological Properties

• Globularity: 0.0728989
• Sterimol/B1: 2.6082
• Sterimol/B2: 3.13156
• Sterimol/B3: 5.14964
• Sterimol/B4: 5.42203
• Sterimol/L: 12.6963

Surface and Volume Properties

• Accessible surface: 435.849
• Positive charged surface: 319.757
• Negative charged surface: 116.092
• Volume: 209.125
• Hydrophobic surface: 121.733
• Hydrophilic surface: 314.116

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• 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: 1