ASINEX-ZINC04305785

MMsINC code: MMs00323770

• Type: Neutral
• Formula: C₁₈H₂₇NO₆
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1Oc1ccc(cc1)C(C)(C)C
• InChI: InChI=1/C18H27NO6/c1-10(21)19-14-16(23)15(22)13(9-20)25-17(14)24-12-7-5-11(6-8-12)18(2,3)4/h5-8,13-17,20,22-23H,9H2,1-4H3,(H,19,21)/t13-,14-,15+,16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=123.15 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 353.415 g/mol
• logS: -3.19936
• SlogP: 0.3066
• Reactive groups: 0

Topological Properties

• Globularity: 0.0756575
• Sterimol/B1: 2.19805
• Sterimol/B2: 3.3653
• Sterimol/B3: 3.61856
• Sterimol/B4: 10.7054
• Sterimol/L: 15.35

Surface and Volume Properties

• Accessible surface: 612.061
• Positive charged surface: 425.692
• Negative charged surface: 186.369
• Volume: 338
• Hydrophobic surface: 392.967
• Hydrophilic surface: 219.094

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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: 0
• Oprea's lead like rule: 1