PUBCHEM-ZINC03766479

MMsINC code: MMs03074904

• Type: Neutral
• Formula: C₂₂H₂₄N₂O₅
• SMILES: O(C)c1ccc(cc1)C(=O)C1C(N(CCNCCO)C(=O)C1=O)c1ccccc1
• InChI: InChI=1/C22H24N2O5/c1-29-17-9-7-16(8-10-17)20(26)18-19(15-5-3-2-4-6-15)24(22(28)21(18)27)13-11-23-12-14-25/h2-10,18-19,23,25H,11-14H2,1H3/t18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=95.0472 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.443 g/mol
• logS: -3.37572
• SlogP: 1.3241
• Reactive groups: 0

Topological Properties

• Globularity: 0.0828608
• Sterimol/B1: 3.82402
• Sterimol/B2: 4.46786
• Sterimol/B3: 4.6459
• Sterimol/B4: 7.74199
• Sterimol/L: 20.0692

Surface and Volume Properties

• Accessible surface: 691.486
• Positive charged surface: 451.601
• Negative charged surface: 239.885
• Volume: 380.125
• Hydrophobic surface: 519.239
• Hydrophilic surface: 172.247

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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: 1