NANOSIN-ZINC04256783

MMsINC code: MMs02204951

• Type: Neutral
• Formula: C₁₉H₂₉N₃O₆
• SMILES: O(Cc1ccccc1)C(=O)NCCCCC(N)C(=O)NC(C(O)C)C(OC)=O
• InChI: InChI=1/C19H29N3O6/c1-13(23)16(18(25)27-2)22-17(24)15(20)10-6-7-11-21-19(26)28-12-14-8-4-3-5-9-14/h3-5,8-9,13,15-16,23H,6-7,10-12,20H2,1-2H3,(H,21,26)(H,22,24)/t13-,15-,16+/m1/s1

Potential Energy
Epot(MMFF94)=68.2091 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 395.456 g/mol
• logS: -2.60991
• SlogP: 0.7154
• Reactive groups: 0

Topological Properties

• Globularity: 0.0440293
• Sterimol/B1: 2.31097
• Sterimol/B2: 3.00683
• Sterimol/B3: 5.88163
• Sterimol/B4: 7.26015
• Sterimol/L: 22.919

Surface and Volume Properties

• Accessible surface: 737.096
• Positive charged surface: 523.295
• Negative charged surface: 213.801
• Volume: 382.5
• Hydrophobic surface: 502.937
• Hydrophilic surface: 234.159

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0