ASINEX-ZINC01874015

MMsINC code: MMs00259331

• Type: Neutral
• Formula: C₁₅H₂₀ClNO₃
• SMILES: Clc1ccccc1NC(=O)CC(C(CCC)C(O)=O)C
• InChI: InChI=1/C15H20ClNO3/c1-3-6-11(15(19)20)10(2)9-14(18)17-13-8-5-4-7-12(13)16/h4-5,7-8,10-11H,3,6,9H2,1-2H3,(H,17,18)(H,19,20)/t10-,11+/m0/s1

Potential Energy
Epot(MMFF94)=59.3076 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 297.782 g/mol
• logS: -4.03014
• SlogP: 3.8056
• Reactive groups: 0

Topological Properties

• Globularity: 0.047993
• Sterimol/B1: 3.07654
• Sterimol/B2: 3.14829
• Sterimol/B3: 3.45593
• Sterimol/B4: 6.98856
• Sterimol/L: 16.2659

Surface and Volume Properties

• Accessible surface: 540.314
• Positive charged surface: 310.659
• Negative charged surface: 229.655
• Volume: 283
• Hydrophobic surface: 398.262
• Hydrophilic surface: 142.052

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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