ASINEX-ZINC02150895

MMsINC code: MMs00264304

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=56.4931 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: 0.0299647
• Sterimol/B1: 2.43017
• Sterimol/B2: 3.2006
• Sterimol/B3: 3.41439
• Sterimol/B4: 8.03016
• Sterimol/L: 20.5314

Surface and Volume Properties

• Accessible surface: 628.478
• Positive charged surface: 411.544
• Negative charged surface: 216.934
• Volume: 327.5
• Hydrophobic surface: 379.328
• Hydrophilic surface: 249.15

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