PUBCHEM-ZINC04764053

MMsINC code: MMs03168064

• Type: Neutral
• Formula: C₂₃H₂₈N₂O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(CCC)C(=O)NC(Cc1ccccc1)C(OC)=O
• InChI: InChI=1/C23H28N2O5/c1-3-10-19(25-23(28)30-16-18-13-8-5-9-14-18)21(26)24-20(22(27)29-2)15-17-11-6-4-7-12-17/h4-9,11-14,19-20H,3,10,15-16H2,1-2H3,(H,24,26)(H,25,28)/t19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=75.949 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.486 g/mol
• logS: -5.06214
• SlogP: 3.24837
• Reactive groups: 0

Topological Properties

• Globularity: 0.0834077
• Sterimol/B1: 2.03593
• Sterimol/B2: 2.55091
• Sterimol/B3: 6.39558
• Sterimol/B4: 10.9413
• Sterimol/L: 17.8982

Surface and Volume Properties

• Accessible surface: 727.893
• Positive charged surface: 477.158
• Negative charged surface: 250.735
• Volume: 406.125
• Hydrophobic surface: 596.497
• Hydrophilic surface: 131.396

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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