PUBCHEM-ZINC06491423

MMsINC code: MMs03765049

• Type: Neutral
• Formula: C₁₈H₂₄N₂O₅
• SMILES: OC(=O)C1N(CCC1)C(=O)C(NC(CCc1ccccc1)C(O)=O)C
• InChI: InChI=1/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14+,15+/m1/s1

Potential Energy
Epot(MMFF94)=94.9024 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.399 g/mol
• logS: -2.32647
• SlogP: 1.12607
• Reactive groups: 0

Topological Properties

• Globularity: 0.0913577
• Sterimol/B1: 1.97292
• Sterimol/B2: 3.80839
• Sterimol/B3: 5.18648
• Sterimol/B4: 6.61411
• Sterimol/L: 17.6165

Surface and Volume Properties

• Accessible surface: 613.356
• Positive charged surface: 385.099
• Negative charged surface: 228.257
• Volume: 334.75
• Hydrophobic surface: 405.363
• Hydrophilic surface: 207.993

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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