PUBCHEM-ZINC02978425

MMsINC code: MMs02971872

• Type: Neutral
• Formula: C₂₅H₃₀N₂O₅
• SMILES: O(CC)c1ccc(cc1)\C=C(/NC(=O)c1ccc(cc1)C)\C(=O)NC(CC(C)C)C(O)=O
• InChI: InChI=1/C25H30N2O5/c1-5-32-20-12-8-18(9-13-20)15-21(24(29)27-22(25(30)31)14-16(2)3)26-23(28)19-10-6-17(4)7-11-19/h6-13,15-16,22H,5,14H2,1-4H3,(H,26,28)(H,27,29)(H,30,31)/b21-15-/t22-/m0/s1

Potential Energy
Epot(MMFF94)=149.431 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 438.524 g/mol
• logS: -6.44962
• SlogP: 3.78012
• Reactive groups: 0

Topological Properties

• Globularity: 0.0938879
• Sterimol/B1: 2.53223
• Sterimol/B2: 3.98925
• Sterimol/B3: 5.43803
• Sterimol/B4: 12.48
• Sterimol/L: 17.1084

Surface and Volume Properties

• Accessible surface: 763.647
• Positive charged surface: 470.943
• Negative charged surface: 292.704
• Volume: 434.125
• Hydrophobic surface: 555.088
• Hydrophilic surface: 208.559

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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