IBS-ZINC02435656

MMsINC code: MMs01863417

• Type: Neutral
• Formula: C₁₆H₁₉NO₆
• SMILES: Oc1ccc(NC(=O)CC2(CCCC2)CC(O)=O)cc1C(O)=O
• InChI: InChI=1/C16H19NO6/c18-12-4-3-10(7-11(12)15(22)23)17-13(19)8-16(9-14(20)21)5-1-2-6-16/h3-4,7,18H,1-2,5-6,8-9H2,(H,17,19)(H,20,21)(H,22,23)

Potential Energy
Epot(MMFF94)=85.9154 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 321.329 g/mol
• logS: -3.11471
• SlogP: 2.4541
• Reactive groups: 0

Topological Properties

• Globularity: 0.13427
• Sterimol/B1: 3.1326
• Sterimol/B2: 4.66842
• Sterimol/B3: 5.35933
• Sterimol/B4: 5.69258
• Sterimol/L: 15.3979

Surface and Volume Properties

• Accessible surface: 543.307
• Positive charged surface: 358.066
• Negative charged surface: 185.24
• Volume: 285.875
• Hydrophobic surface: 302.14
• Hydrophilic surface: 241.167

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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