ACROSORGANICS-ZINC03977772

MMsINC code: MMs00016452

• Type: Neutral
• Formula: C₂₀H₂₀N₂O₃
• SMILES: O=C1C2N(C(=O)C1C(=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/h4-6,8,12,14,16-17,21H,7H2,1-3H3/t12-,14-,16-,17+/m0/s1

Potential Energy
Epot(MMFF94)=109.463 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 336.391 g/mol
• logS: -3.28979
• SlogP: 2.20107
• Reactive groups: 0

Topological Properties

• Globularity: 0.195607
• Sterimol/B1: 2.24966
• Sterimol/B2: 2.90982
• Sterimol/B3: 5.32777
• Sterimol/B4: 7.33449
• Sterimol/L: 13.7955

Surface and Volume Properties

• Accessible surface: 517.724
• Positive charged surface: 310.135
• Negative charged surface: 204.507
• Volume: 313
• Hydrophobic surface: 362.324
• Hydrophilic surface: 155.4

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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