CHEMSTAR-ZINC04015582

MMsINC code: MMs01086959

• Type: Neutral
• Formula: C₁₈H₂₄N₂O₈
• SMILES: O(Cc1ccccc1)C(=O)NCCCCC(N(CC(O)=O)CC(O)=O)C(O)=O
• InChI: InChI=1/C18H24N2O8/c21-15(22)10-20(11-16(23)24)14(17(25)26)8-4-5-9-19-18(27)28-12-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2,(H,19,27)(H,21,22)(H,23,24)(H,25,26)/t14-/m1/s1

Potential Energy
Epot(MMFF94)=109.797 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.396 g/mol
• logS: -2.09855
• SlogP: 1.2739
• Reactive groups: 0

Topological Properties

• Globularity: 0.0614517
• Sterimol/B1: 4.14865
• Sterimol/B2: 4.52537
• Sterimol/B3: 4.58931
• Sterimol/B4: 6.20881
• Sterimol/L: 19.8914

Surface and Volume Properties

• Accessible surface: 681.672
• Positive charged surface: 450.461
• Negative charged surface: 231.21
• Volume: 357.125
• Hydrophobic surface: 375.646
• Hydrophilic surface: 306.026

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0