PUBCHEM-ZINC06910031

MMsINC code: MMs03900085

• Type: Ionized
• Formula: C₁₈H₂₁ClN₃O₄-
• SMILES: Clc1cc2cc(n(c2cc1)C)C(=O)NC(C(C)C)C(=O)NC(C(=O)[O-])C
• InChI: InChI=1/C18H22ClN3O4/c1-9(2)15(17(24)20-10(3)18(25)26)21-16(23)14-8-11-7-12(19)5-6-13(11)22(14)4/h5-10,15H,1-4H3,(H,20,24)(H,21,23)(H,25,26)/p-1/t10-,15+/m1/s1

Potential Energy
Epot(MMFF94)=45.5858 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.836 g/mol
• logS: -4.08895
• SlogP: 1.1999
• Reactive groups: 0

Topological Properties

• Globularity: 0.0942669
• Sterimol/B1: 2.12329
• Sterimol/B2: 3.64681
• Sterimol/B3: 5.0335
• Sterimol/B4: 8.42357
• Sterimol/L: 17.8047

Surface and Volume Properties

• Accessible surface: 632.227
• Positive charged surface: 333.275
• Negative charged surface: 293.545
• Volume: 349.75
• Hydrophobic surface: 439.677
• Hydrophilic surface: 192.55

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 2
• 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