CHEMDIV-ZINC00303917

MMsINC code: MMs00849303

• Type: Neutral
• Formula: C₁₆H₁₇NO₄
• SMILES: O(C(=O)C1CCCc2c1[nH]c1c2cccc1C(O)=O)CC
• InChI: InChI=1/C16H17NO4/c1-2-21-16(20)12-8-4-6-10-9-5-3-7-11(15(18)19)13(9)17-14(10)12/h3,5,7,12,17H,2,4,6,8H2,1H3,(H,18,19)/t12-/m0/s1

Potential Energy
Epot(MMFF94)=46.2308 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 287.315 g/mol
• logS: -3.34293
• SlogP: 2.84907
• Reactive groups: 0

Topological Properties

• Globularity: 0.0424585
• Sterimol/B1: 2.79211
• Sterimol/B2: 3.49319
• Sterimol/B3: 4.4957
• Sterimol/B4: 6.9682
• Sterimol/L: 14.7374

Surface and Volume Properties

• Accessible surface: 515.245
• Positive charged surface: 348.229
• Negative charged surface: 161.869
• Volume: 267.875
• Hydrophobic surface: 365.589
• Hydrophilic surface: 149.656

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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