PUBCHEM-ZINC06911740

MMsINC code: MMs03901399

• Type: Neutral
• Formula: C₁₈H₂₀ClN₃O₄
• SMILES: Clc1cc2cc(n(c2cc1)C)C(=O)NC(C(=O)N1CCCC1C(O)=O)C
• InChI: InChI=1/C18H20ClN3O4/c1-10(17(24)22-7-3-4-14(22)18(25)26)20-16(23)15-9-11-8-12(19)5-6-13(11)21(15)2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H,20,23)(H,25,26)/t10-,14+/m1/s1

Potential Energy
Epot(MMFF94)=62.6576 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 377.828 g/mol
• logS: -3.54414
• SlogP: 2.3848
• Reactive groups: 0

Topological Properties

• Globularity: 0.0481923
• Sterimol/B1: 2.33609
• Sterimol/B2: 3.01584
• Sterimol/B3: 5.039
• Sterimol/B4: 6.84113
• Sterimol/L: 17.8876

Surface and Volume Properties

• Accessible surface: 622.5
• Positive charged surface: 358.053
• Negative charged surface: 259.346
• Volume: 338
• Hydrophobic surface: 461.784
• Hydrophilic surface: 160.716

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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