ASINEX-ZINC05002242

MMsINC code: MMs00431560

• Type: Neutral
• Formula: C₂₀H₁₉NO₆
• SMILES: O1C(C(CC1=O)CCC(=O)Nc1cc(C(O)=O)c(O)cc1)c1ccccc1
• InChI: InChI=1/C20H19NO6/c22-16-8-7-14(11-15(16)20(25)26)21-17(23)9-6-13-10-18(24)27-19(13)12-4-2-1-3-5-12/h1-5,7-8,11,13,19,22H,6,9-10H2,(H,21,23)(H,25,26)/t13-,19+/m1/s1

Potential Energy
Epot(MMFF94)=83.0102 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 369.373 g/mol
• logS: -3.56127
• SlogP: 3.209
• Reactive groups: 0

Topological Properties

• Globularity: 0.0824998
• Sterimol/B1: 2.25181
• Sterimol/B2: 3.17248
• Sterimol/B3: 4.71767
• Sterimol/B4: 7.71414
• Sterimol/L: 18.3208

Surface and Volume Properties

• Accessible surface: 626.428
• Positive charged surface: 366.26
• Negative charged surface: 260.168
• Volume: 336.5
• Hydrophobic surface: 381.491
• Hydrophilic surface: 244.937

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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