ASINEX-ZINC02132426

MMsINC code: MMs00264129

• Type: Neutral
• Formula: C₁₆H₂₁NO₅
• SMILES: OC(=O)c1ccc(NC(=O)CC(C(CCC)C(O)=O)C)cc1
• InChI: InChI=1/C16H21NO5/c1-3-4-13(16(21)22)10(2)9-14(18)17-12-7-5-11(6-8-12)15(19)20/h5-8,10,13H,3-4,9H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/t10-,13+/m1/s1

Potential Energy
Epot(MMFF94)=61.4172 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 307.346 g/mol
• logS: -3.26525
• SlogP: 2.8504
• Reactive groups: 0

Topological Properties

• Globularity: 0.0542225
• Sterimol/B1: 2.36226
• Sterimol/B2: 2.41766
• Sterimol/B3: 4.66992
• Sterimol/B4: 6.54476
• Sterimol/L: 17.7287

Surface and Volume Properties

• Accessible surface: 567.82
• Positive charged surface: 354.166
• Negative charged surface: 213.654
• Volume: 295.125
• Hydrophobic surface: 315.339
• Hydrophilic surface: 252.481

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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