IBS-ZINC02103335

MMsINC code: MMs01785565

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=56.4314 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: 0.032381
• Sterimol/B1: 2.1518
• Sterimol/B2: 3.11015
• Sterimol/B3: 3.58942
• Sterimol/B4: 9.04732
• Sterimol/L: 19.1053

Surface and Volume Properties

• Accessible surface: 652.801
• Positive charged surface: 428.213
• Negative charged surface: 224.588
• Volume: 346
• Hydrophobic surface: 396.249
• Hydrophilic surface: 256.552

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