ASINEX-ZINC02150898

MMsINC code: MMs00264306

• Type: Neutral
• Formula: C₁₈H₂₅NO₅
• SMILES: OC(=O)c1ccc(NC(=O)CC(C(CCCCC)C(O)=O)C)cc1
• InChI: InChI=1/C18H25NO5/c1-3-4-5-6-15(18(23)24)12(2)11-16(20)19-14-9-7-13(8-10-14)17(21)22/h7-10,12,15H,3-6,11H2,1-2H3,(H,19,20)(H,21,22)(H,23,24)/t12-,15+/m1/s1

Potential Energy
Epot(MMFF94)=61.352 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 335.4 g/mol
• logS: -4.29569
• SlogP: 3.6306
• Reactive groups: 0

Topological Properties

• Globularity: 0.0481067
• Sterimol/B1: 2.43573
• Sterimol/B2: 2.52693
• Sterimol/B3: 4.31655
• Sterimol/B4: 8.07867
• Sterimol/L: 20.0999

Surface and Volume Properties

• Accessible surface: 625.239
• Positive charged surface: 408.86
• Negative charged surface: 216.38
• Volume: 327.25
• Hydrophobic surface: 377.014
• Hydrophilic surface: 248.225

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