IBS-ZINC02309122

MMsINC code: MMs01829032

• Type: Neutral
• Formula: C₁₅H₂₀N₂O₄
• SMILES: OC(=O)C(CCC(=O)NNC(=O)c1ccccc1)CCC
• InChI: InChI=1/C15H20N2O4/c1-2-6-12(15(20)21)9-10-13(18)16-17-14(19)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,16,18)(H,17,19)(H,20,21)/t12-/m0/s1

Potential Energy
Epot(MMFF94)=59.0216 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 292.335 g/mol
• logS: -3.00916
• SlogP: 1.7287
• Reactive groups: 0

Topological Properties

• Globularity: 0.0191672
• Sterimol/B1: 2.67201
• Sterimol/B2: 3.04832
• Sterimol/B3: 3.55146
• Sterimol/B4: 5.57596
• Sterimol/L: 19.5788

Surface and Volume Properties

• Accessible surface: 564.288
• Positive charged surface: 351.855
• Negative charged surface: 212.434
• Volume: 281.625
• Hydrophobic surface: 367.623
• Hydrophilic surface: 196.665

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• 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