NCID-ZINC01576134

MMsINC code: MMs02234750

• Type: Neutral
• Formula: C₁₆H₂₀N₂O₅
• SMILES: O(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(C(O)=O)C
• InChI: InChI=1/C16H20N2O5/c1-11(15(20)21)17-14(19)13-8-5-9-18(13)16(22)23-10-12-6-3-2-4-7-12/h2-4,6-7,11,13H,5,8-10H2,1H3,(H,17,19)(H,20,21)/t11-,13+/m0/s1

Potential Energy
Epot(MMFF94)=48.7378 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 320.345 g/mol
• logS: -2.54984
• SlogP: 1.6433
• Reactive groups: 0

Topological Properties

• Globularity: 0.0736945
• Sterimol/B1: 2.34128
• Sterimol/B2: 3.76894
• Sterimol/B3: 5.09328
• Sterimol/B4: 6.39932
• Sterimol/L: 17.3788

Surface and Volume Properties

• Accessible surface: 595.961
• Positive charged surface: 384.83
• Negative charged surface: 211.131
• Volume: 302.5
• Hydrophobic surface: 423.8
• Hydrophilic surface: 172.161

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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