PUBCHEM-ZINC06016198

MMsINC code: MMs03491976

• Type: Ionized
• Formula: C₂₂H₂₈NO₄-
• SMILES: O=C1CC(C\C(=N/CCCCCC(=O)[O-])\C1C(=O)Cc1ccccc1)(C)C
• InChI: InChI=1/C22H29NO4/c1-22(2)14-17(23-12-8-4-7-11-20(26)27)21(19(25)15-22)18(24)13-16-9-5-3-6-10-16/h3,5-6,9-10,21H,4,7-8,11-15H2,1-2H3,(H,26,27)/p-1/b23-17+/t21-/m0/s1

Potential Energy
Epot(MMFF94)=48.7822 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 370.469 g/mol
• logS: -4.15362
• SlogP: 2.55477
• Reactive groups: 1

Topological Properties

• Globularity: 0.118147
• Sterimol/B1: 2.29655
• Sterimol/B2: 2.98601
• Sterimol/B3: 6.31865
• Sterimol/B4: 10.0968
• Sterimol/L: 17.7273

Surface and Volume Properties

• Accessible surface: 679.1
• Positive charged surface: 425.388
• Negative charged surface: 253.712
• Volume: 378.5
• Hydrophobic surface: 495.626
• Hydrophilic surface: 183.474

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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