ASINEX-ZINC04975348

MMsINC code: MMs00419625

• Type: Neutral
• Formula: C₁₆H₁₅NO₅
• SMILES: O1C2C3C(C(C(C3)C2)C(=O)Nc2ccc(cc2)C(O)=O)C1=O
• InChI: InChI=1/C16H15NO5/c18-14(17-9-3-1-7(2-4-9)15(19)20)12-8-5-10-11(6-8)22-16(21)13(10)12/h1-4,8,10-13H,5-6H2,(H,17,18)(H,19,20)/t8-,10+,11-,12+,13-/m1/s1

Potential Energy
Epot(MMFF94)=50.6239 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 301.298 g/mol
• logS: -2.48022
• SlogP: 1.5209
• Reactive groups: 0

Topological Properties

• Globularity: 0.0698091
• Sterimol/B1: 2.60453
• Sterimol/B2: 3.26315
• Sterimol/B3: 4.13368
• Sterimol/B4: 4.99845
• Sterimol/L: 15.4628

Surface and Volume Properties

• Accessible surface: 495.53
• Positive charged surface: 307.071
• Negative charged surface: 188.459
• Volume: 265.375
• Hydrophobic surface: 315.23
• Hydrophilic surface: 180.3

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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