ASINEX-ZINC02116015

MMsINC code: MMs00263924

• Type: Neutral
• Formula: C₁₈H₂₅NO₅
• SMILES: OC(=O)c1ccc(NC(=O)CC(C(CCC(C)C)C(O)=O)C)cc1
• InChI: InChI=1/C18H25NO5/c1-11(2)4-9-15(18(23)24)12(3)10-16(20)19-14-7-5-13(6-8-14)17(21)22/h5-8,11-12,15H,4,9-10H2,1-3H3,(H,19,20)(H,21,22)(H,23,24)/t12-,15-/m0/s1

Potential Energy
Epot(MMFF94)=75.0035 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 335.4 g/mol
• logS: -4.29569
• SlogP: 3.4865
• Reactive groups: 0

Topological Properties

• Globularity: 0.0579823
• Sterimol/B1: 2.41354
• Sterimol/B2: 3.65496
• Sterimol/B3: 3.88459
• Sterimol/B4: 8.42878
• Sterimol/L: 18.5251

Surface and Volume Properties

• Accessible surface: 612.663
• Positive charged surface: 400.457
• Negative charged surface: 212.205
• Volume: 328.125
• Hydrophobic surface: 352.04
• Hydrophilic surface: 260.623

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