ASINEX-ZINC01874017

MMsINC code: MMs00259335

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=68.2151 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: 0.0710993
• Sterimol/B1: 2.28601
• Sterimol/B2: 3.20394
• Sterimol/B3: 5.00524
• Sterimol/B4: 7.3358
• Sterimol/L: 15.9817

Surface and Volume Properties

• Accessible surface: 538.974
• Positive charged surface: 320.453
• Negative charged surface: 218.521
• Volume: 282.5
• Hydrophobic surface: 399.134
• Hydrophilic surface: 139.84

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