CHEMSTAR-ZINC02801110

MMsINC code: MMs01082411

• Type: Neutral
• Formula: C₂₀H₁₈N₂O₅
• SMILES: O1CCCC1CNC(=O)\C(=C\c1oc(cc1)-c1cc(ccc1)C(O)=O)\C#N
• InChI: InChI=1/C20H18N2O5/c21-11-15(19(23)22-12-17-5-2-8-26-17)10-16-6-7-18(27-16)13-3-1-4-14(9-13)20(24)25/h1,3-4,6-7,9-10,17H,2,5,8,12H2,(H,22,23)(H,24,25)/b15-10+/t17-/m1/s1

Potential Energy
Epot(MMFF94)=59.5933 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.373 g/mol
• logS: -5.23496
• SlogP: 2.84698
• Reactive groups: 0

Topological Properties

• Globularity: 0.0143342
• Sterimol/B1: 3.16026
• Sterimol/B2: 3.23748
• Sterimol/B3: 6.21128
• Sterimol/B4: 6.28703
• Sterimol/L: 18.9566

Surface and Volume Properties

• Accessible surface: 641.621
• Positive charged surface: 394.77
• Negative charged surface: 246.852
• Volume: 340.75
• Hydrophobic surface: 448.176
• Hydrophilic surface: 193.445

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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