IBS-ZINC06759397

MMsINC code: MMs01969630

• Type: Neutral
• Formula: C₁₈H₂₆ClN₃O₄
• SMILES: Clc1ccc(cc1)C(CC(=O)NCCC(O)=O)CNC(=O)C(N)C(C)C
• InChI: InChI=1/C18H26ClN3O4/c1-11(2)17(20)18(26)22-10-13(12-3-5-14(19)6-4-12)9-15(23)21-8-7-16(24)25/h3-6,11,13,17H,7-10,20H2,1-2H3,(H,21,23)(H,22,26)(H,24,25)/t13-,17-/m0/s1

Potential Energy
Epot(MMFF94)=52.8021 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 383.876 g/mol
• logS: -2.55569
• SlogP: 1.5041
• Reactive groups: 0

Topological Properties

• Globularity: 0.0548936
• Sterimol/B1: 3.23255
• Sterimol/B2: 4.3554
• Sterimol/B3: 5.62513
• Sterimol/B4: 6.03331
• Sterimol/L: 19.5105

Surface and Volume Properties

• Accessible surface: 648.111
• Positive charged surface: 419.255
• Negative charged surface: 228.856
• Volume: 362.625
• Hydrophobic surface: 403.737
• Hydrophilic surface: 244.374

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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