IBS-ZINC02332636

MMsINC code: MMs01834913

• Type: Neutral
• Formula: C₁₆H₂₁NO₅
• SMILES: OC(=O)c1cc(NC(=O)CCC(CCCC)C(O)=O)ccc1
• InChI: InChI=1/C16H21NO5/c1-2-3-5-11(15(19)20)8-9-14(18)17-13-7-4-6-12(10-13)16(21)22/h4,6-7,10-11H,2-3,5,8-9H2,1H3,(H,17,18)(H,19,20)(H,21,22)/t11-/m0/s1

Potential Energy
Epot(MMFF94)=47.5629 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 307.346 g/mol
• logS: -3.26525
• SlogP: 2.9945
• Reactive groups: 0

Topological Properties

• Globularity: 0.01913
• Sterimol/B1: 2.80349
• Sterimol/B2: 3.17491
• Sterimol/B3: 4.17284
• Sterimol/B4: 5.89784
• Sterimol/L: 18.2626

Surface and Volume Properties

• Accessible surface: 580.102
• Positive charged surface: 385.061
• Negative charged surface: 195.041
• Volume: 293.75
• Hydrophobic surface: 346.74
• Hydrophilic surface: 233.362

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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