CHEMBLOCK-ZINC00099994

MMsINC code: MMs00497668

• Type: Neutral
• Formula: C₁₇H₂₀N₂O₄
• SMILES: OC1(Cc2[nH]nc(O)c2C(C1C(OC)=O)c1ccc(cc1)C)C
• InChI: InChI=1/C17H20N2O4/c1-9-4-6-10(7-5-9)12-13-11(18-19-15(13)20)8-17(2,22)14(12)16(21)23-3/h4-7,12,14,22H,8H2,1-3H3,(H2,18,19,20)/t12-,14-,17-/m0/s1

Potential Energy
Epot(MMFF94)=66.834 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 316.357 g/mol
• logS: -2.54775
• SlogP: 1.65189
• Reactive groups: 0

Topological Properties

• Globularity: 0.145551
• Sterimol/B1: 3.12305
• Sterimol/B2: 4.467
• Sterimol/B3: 6.05039
• Sterimol/B4: 6.40838
• Sterimol/L: 13.4294

Surface and Volume Properties

• Accessible surface: 529.76
• Positive charged surface: 371.167
• Negative charged surface: 158.593
• Volume: 298.125
• Hydrophobic surface: 350.55
• Hydrophilic surface: 179.21

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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