CHEMDIV-ZINC00214763

MMsINC code: MMs00841448

• Type: Neutral
• Formula: C₁₆H₁₇NO₅
• SMILES: OC(=O)C1CC=CCC1C(=O)NCc1ccc(cc1)C(O)=O
• InChI: InChI=1/C16H17NO5/c18-14(12-3-1-2-4-13(12)16(21)22)17-9-10-5-7-11(8-6-10)15(19)20/h1-2,5-8,12-13H,3-4,9H2,(H,17,18)(H,19,20)(H,21,22)/t12-,13-/m0/s1

Potential Energy
Epot(MMFF94)=32.1581 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 303.314 g/mol
• logS: -1.42771
• SlogP: 1.9344
• Reactive groups: 0

Topological Properties

• Globularity: 0.0575033
• Sterimol/B1: 2.74426
• Sterimol/B2: 3.26627
• Sterimol/B3: 4.25197
• Sterimol/B4: 6.38924
• Sterimol/L: 16.3469

Surface and Volume Properties

• Accessible surface: 534.436
• Positive charged surface: 329.888
• Negative charged surface: 204.547
• Volume: 278.125
• Hydrophobic surface: 299.417
• Hydrophilic surface: 235.019

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