ACDBLOCKS-ZINC04234945

MMsINC code: MMs00002229

• Type: Neutral
• Formula: C₁₅H₁₇NO₃
• SMILES: O(CC)c1c2NC(C3C(C=CC3)c2ccc1)C(O)=O
• InChI: InChI=1/C15H17NO3/c1-2-19-12-8-4-7-10-9-5-3-6-11(9)14(15(17)18)16-13(10)12/h3-5,7-9,11,14,16H,2,6H2,1H3,(H,17,18)/t9-,11-,14+/m1/s1

Potential Energy
Epot(MMFF94)=110.14 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 259.305 g/mol
• logS: -2.22611
• SlogP: 2.6237
• Reactive groups: 0

Topological Properties

• Globularity: 0.122247
• Sterimol/B1: 3.47552
• Sterimol/B2: 3.81848
• Sterimol/B3: 3.9747
• Sterimol/B4: 6.78152
• Sterimol/L: 12.3714

Surface and Volume Properties

• Accessible surface: 477.923
• Positive charged surface: 320.735
• Negative charged surface: 157.188
• Volume: 250
• Hydrophobic surface: 320.264
• Hydrophilic surface: 157.659

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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