ACROSORGANICS-ZINC03977769

MMsINC code: MMs00016442

• Type: Neutral
• Formula: C₂₀H₂₀N₂O₃
• SMILES: OC=1C2N(C(=O)C=1C(=O)C)C(C1C2c2c3c(C1)cccc3[nH]c2)(C)C
• InChI: InChI=1/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,24H,7H2,1-3H3/t12-,16+,17-/m0/s1

Potential Energy
Epot(MMFF94)=147.705 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 336.391 g/mol
• logS: -3.39145
• SlogP: 2.82787
• Reactive groups: 1

Topological Properties

• Globularity: 0.279724
• Sterimol/B1: 2.19942
• Sterimol/B2: 4.83903
• Sterimol/B3: 5.96961
• Sterimol/B4: 6.01432
• Sterimol/L: 13.1179

Surface and Volume Properties

• Accessible surface: 514.227
• Positive charged surface: 315.774
• Negative charged surface: 195.73
• Volume: 310.375
• Hydrophobic surface: 355.144
• Hydrophilic surface: 159.083

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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: 1