ENAMINE-ZINC05113202

MMsINC code: MMs01587904

• Type: Neutral
• Formula: C₁₇H₂₃NO₄
• SMILES: o1cccc1\C=C\C(OCC(=O)NC1CCCC(C)C1C)=O
• InChI: InChI=1/C17H23NO4/c1-12-5-3-7-15(13(12)2)18-16(19)11-22-17(20)9-8-14-6-4-10-21-14/h4,6,8-10,12-13,15H,3,5,7,11H2,1-2H3,(H,18,19)/b9-8+/t12-,13-,15+/m1/s1

Potential Energy
Epot(MMFF94)=49.3452 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 305.374 g/mol
• logS: -4.3847
• SlogP: 2.7769
• Reactive groups: 0

Topological Properties

• Globularity: 0.0279192
• Sterimol/B1: 2.36708
• Sterimol/B2: 3.06483
• Sterimol/B3: 4.56322
• Sterimol/B4: 4.76571
• Sterimol/L: 20.2878

Surface and Volume Properties

• Accessible surface: 586.049
• Positive charged surface: 365.847
• Negative charged surface: 220.202
• Volume: 301.875
• Hydrophobic surface: 459.642
• Hydrophilic surface: 126.407

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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