ASINEX-ZINC04151624

MMsINC code: MMs00311189

• Type: Neutral
• Formula: C₁₆H₁₅NO₅
• SMILES: OC(=O)C1C2CC(C=C2)C1C(=O)Nc1ccc(cc1)C(O)=O
• InChI: InChI=1/C16H15NO5/c18-14(17-11-5-3-8(4-6-11)15(19)20)12-9-1-2-10(7-9)13(12)16(21)22/h1-6,9-10,12-13H,7H2,(H,17,18)(H,19,20)(H,21,22)/t9-,10+,12+,13+/m1/s1

Potential Energy
Epot(MMFF94)=71.7967 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 301.298 g/mol
• logS: -1.89685
• SlogP: 1.8462
• Reactive groups: 0

Topological Properties

• Globularity: 0.0569203
• Sterimol/B1: 2.91195
• Sterimol/B2: 2.99516
• Sterimol/B3: 4.01338
• Sterimol/B4: 6.02518
• Sterimol/L: 16.1225

Surface and Volume Properties

• Accessible surface: 516.001
• Positive charged surface: 312.826
• Negative charged surface: 203.175
• Volume: 269.125
• Hydrophobic surface: 287.582
• Hydrophilic surface: 228.419

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1