NCID-ZINC05706848

MMsINC code: MMs02487649

• Type: Neutral
• Formula: C₂₂H₂₄N₂O₆
• SMILES: Oc1ccc(cc1)CC(NC(=O)C1N(CCC1)C(OCc1ccccc1)=O)C(O)=O
• InChI: InChI=1/C22H24N2O6/c25-17-10-8-15(9-11-17)13-18(21(27)28)23-20(26)19-7-4-12-24(19)22(29)30-14-16-5-2-1-3-6-16/h1-3,5-6,8-11,18-19,25H,4,7,12-14H2,(H,23,26)(H,27,28)/t18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=79.2482 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.442 g/mol
• logS: -3.69005
• SlogP: 2.57167
• Reactive groups: 0

Topological Properties

• Globularity: 0.0693081
• Sterimol/B1: 3.33133
• Sterimol/B2: 4.69798
• Sterimol/B3: 5.18684
• Sterimol/B4: 6.78463
• Sterimol/L: 19.3905

Surface and Volume Properties

• Accessible surface: 700.399
• Positive charged surface: 444.317
• Negative charged surface: 256.082
• Volume: 385.625
• Hydrophobic surface: 513.876
• Hydrophilic surface: 186.523

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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: 1