IBS-ZINC02302595

MMsINC code: MMs01827768

• Type: Neutral
• Formula: C₁₇H₂₃NO₅
• SMILES: OC(=O)c1cc(NC(=O)CC(C(CCCC)C(O)=O)C)ccc1
• InChI: InChI=1/C17H23NO5/c1-3-4-8-14(17(22)23)11(2)9-15(19)18-13-7-5-6-12(10-13)16(20)21/h5-7,10-11,14H,3-4,8-9H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/t11-,14+/m1/s1

Potential Energy
Epot(MMFF94)=59.2151 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 321.373 g/mol
• logS: -3.78047
• SlogP: 3.2405
• Reactive groups: 0

Topological Properties

• Globularity: 0.0631269
• Sterimol/B1: 2.6276
• Sterimol/B2: 3.10804
• Sterimol/B3: 4.84069
• Sterimol/B4: 6.34268
• Sterimol/L: 17.5128

Surface and Volume Properties

• Accessible surface: 592.428
• Positive charged surface: 381.739
• Negative charged surface: 210.689
• Volume: 308.125
• Hydrophobic surface: 340.846
• Hydrophilic surface: 251.582

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