NCID-ZINC01576017

MMsINC code: MMs02234642

• Type: Neutral
• Formula: C₁₈H₂₆N₂O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(CCC)C(=O)NC(C(C)C)C(O)=O
• InChI: InChI=1/C18H26N2O5/c1-4-8-14(16(21)20-15(12(2)3)17(22)23)19-18(24)25-11-13-9-6-5-7-10-13/h5-7,9-10,12,14-15H,4,8,11H2,1-3H3,(H,19,24)(H,20,21)(H,22,23)/t14-,15+/m1/s1

Potential Energy
Epot(MMFF94)=62.3393 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 350.415 g/mol
• logS: -3.55119
• SlogP: 2.5733
• Reactive groups: 0

Topological Properties

• Globularity: 0.0774072
• Sterimol/B1: 2.21603
• Sterimol/B2: 3.57001
• Sterimol/B3: 4.7966
• Sterimol/B4: 8.86285
• Sterimol/L: 18.1898

Surface and Volume Properties

• Accessible surface: 644.543
• Positive charged surface: 420.232
• Negative charged surface: 224.311
• Volume: 344.75
• Hydrophobic surface: 422.4
• Hydrophilic surface: 222.143

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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