ASINEX-ZINC00233244

MMsINC code: MMs00095225

• Type: Neutral
• Formula: C₁₅H₁₇NO₅
• SMILES: OC(=O)C1CCCCC1C(=O)Nc1cc(ccc1)C(O)=O
• InChI: InChI=1/C15H17NO5/c17-13(11-6-1-2-7-12(11)15(20)21)16-10-5-3-4-9(8-10)14(18)19/h3-5,8,11-12H,1-2,6-7H2,(H,16,17)(H,18,19)(H,20,21)/t11-,12+/m0/s1

Potential Energy
Epot(MMFF94)=53.8083 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 291.303 g/mol
• logS: -2.64799
• SlogP: 2.2143
• Reactive groups: 0

Topological Properties

• Globularity: 0.117276
• Sterimol/B1: 2.51476
• Sterimol/B2: 3.61803
• Sterimol/B3: 4.15104
• Sterimol/B4: 7.47354
• Sterimol/L: 13.0095

Surface and Volume Properties

• Accessible surface: 496.399
• Positive charged surface: 320.016
• Negative charged surface: 176.383
• Volume: 261.625
• Hydrophobic surface: 301.513
• Hydrophilic surface: 194.886

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