NCID-ZINC04684273

MMsINC code: MMs02393393

• Type: Neutral
• Formula: C₂₂H₂₄N₂O₇
• SMILES: O(Cc1ccccc1)C(=O)NC(CCC(O)=O)C(=O)NC(Cc1ccccc1)C(O)=O
• InChI: InChI=1/C22H24N2O7/c25-19(26)12-11-17(24-22(30)31-14-16-9-5-2-6-10-16)20(27)23-18(21(28)29)13-15-7-3-1-4-8-15/h1-10,17-18H,11-14H2,(H,23,27)(H,24,30)(H,25,26)(H,28,29)/t17-,18+/m0/s1

Potential Energy
Epot(MMFF94)=62.6312 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 428.441 g/mol
• logS: -3.68514
• SlogP: 2.22467
• Reactive groups: 0

Topological Properties

• Globularity: 0.0845632
• Sterimol/B1: 3.08066
• Sterimol/B2: 4.64064
• Sterimol/B3: 5.72983
• Sterimol/B4: 8.69228
• Sterimol/L: 18.1072

Surface and Volume Properties

• Accessible surface: 714.359
• Positive charged surface: 419.577
• Negative charged surface: 294.782
• Volume: 395.25
• Hydrophobic surface: 456
• Hydrophilic surface: 258.359

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• 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: 0