AURORAFEINCHEMIE-ZINC04657085

MMsINC code: MMs00470176

• Type: Neutral
• Formula: C₁₈H₂₃N₃O₅
• SMILES: OC(=O)C1CCCCC1C(=O)NNC(=O)CCC(=O)Nc1ccccc1
• InChI: InChI=1/C18H23N3O5/c22-15(19-12-6-2-1-3-7-12)10-11-16(23)20-21-17(24)13-8-4-5-9-14(13)18(25)26/h1-3,6-7,13-14H,4-5,8-11H2,(H,19,22)(H,20,23)(H,21,24)(H,25,26)/t13-,14+/m1/s1

Potential Energy
Epot(MMFF94)=68.7378 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 361.398 g/mol
• logS: -2.89949
• SlogP: 1.4437
• Reactive groups: 0

Topological Properties

• Globularity: 0.0331744
• Sterimol/B1: 3.41182
• Sterimol/B2: 4.21191
• Sterimol/B3: 4.44608
• Sterimol/B4: 5.13046
• Sterimol/L: 19.5981

Surface and Volume Properties

• Accessible surface: 631.291
• Positive charged surface: 416.161
• Negative charged surface: 215.13
• Volume: 332.75
• Hydrophobic surface: 431.3
• Hydrophilic surface: 199.991

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