AURORAFEINCHEMIE-ZINC04657094

MMsINC code: MMs00470190

• Type: Neutral
• Formula: C₁₈H₂₂ClN₃O₅
• SMILES: Clc1ccccc1NC(=O)CCC(=O)NNC(=O)C1CCCCC1C(O)=O
• InChI: InChI=1/C18H22ClN3O5/c19-13-7-3-4-8-14(13)20-15(23)9-10-16(24)21-22-17(25)11-5-1-2-6-12(11)18(26)27/h3-4,7-8,11-12H,1-2,5-6,9-10H2,(H,20,23)(H,21,24)(H,22,25)(H,26,27)/t11-,12+/m1/s1

Potential Energy
Epot(MMFF94)=75.3066 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 395.843 g/mol
• logS: -3.63378
• SlogP: 2.0971
• Reactive groups: 0

Topological Properties

• Globularity: 0.0332798
• Sterimol/B1: 3.50339
• Sterimol/B2: 3.61195
• Sterimol/B3: 4.06283
• Sterimol/B4: 6.45287
• Sterimol/L: 19.5911

Surface and Volume Properties

• Accessible surface: 653.146
• Positive charged surface: 394.213
• Negative charged surface: 258.934
• Volume: 349.125
• Hydrophobic surface: 464.275
• Hydrophilic surface: 188.871

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