ASINEX-ZINC02078987

MMsINC code: MMs00263474

• Type: Ionized
• Formula: C₂₄H₂₂NO₄-
• SMILES: O=C1N(CCCCCC(=O)[O-])C(=O)C2C1C1c3c(C2c2c1cccc2)cccc3
• InChI: InChI=1/C24H23NO4/c26-18(27)12-2-1-7-13-25-23(28)21-19-14-8-3-4-9-15(14)20(22(21)24(25)29)17-11-6-5-10-16(17)19/h3-6,8-11,19-22H,1-2,7,12-13H2,(H,26,27)/p-1/t19-,20+,21-,22+

Potential Energy
Epot(MMFF94)=57.1594 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.443 g/mol
• logS: -4.10241
• SlogP: 2.1889
• Reactive groups: 0

Topological Properties

• Globularity: 0.0899716
• Sterimol/B1: 2.097
• Sterimol/B2: 3.34841
• Sterimol/B3: 4.75113
• Sterimol/B4: 8.22184
• Sterimol/L: 19.1852

Surface and Volume Properties

• Accessible surface: 648.884
• Positive charged surface: 380.853
• Negative charged surface: 268.031
• Volume: 369.75
• Hydrophobic surface: 496.807
• Hydrophilic surface: 152.077

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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