IBS-ZINC02103337

MMsINC code: MMs01785569

• Type: Neutral
• Formula: C₁₉H₂₇NO₅
• SMILES: OC(=O)c1ccc(NC(=O)CCC(C(CCCCC)C(O)=O)C)cc1
• InChI: InChI=1/C19H27NO5/c1-3-4-5-6-16(19(24)25)13(2)7-12-17(21)20-15-10-8-14(9-11-15)18(22)23/h8-11,13,16H,3-7,12H2,1-2H3,(H,20,21)(H,22,23)(H,24,25)/t13-,16-/m1/s1

Potential Energy
Epot(MMFF94)=66.2235 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 349.427 g/mol
• logS: -4.49746
• SlogP: 4.0207
• Reactive groups: 0

Topological Properties

• Globularity: 0.022649
• Sterimol/B1: 2.07623
• Sterimol/B2: 2.7896
• Sterimol/B3: 3.26072
• Sterimol/B4: 9.69996
• Sterimol/L: 18.6423

Surface and Volume Properties

• Accessible surface: 651.165
• Positive charged surface: 439.635
• Negative charged surface: 211.531
• Volume: 343.25
• Hydrophobic surface: 401.696
• Hydrophilic surface: 249.469

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