ENAMINE-ZINC03289829

MMsINC code: MMs01352699

• Type: Ionized
• Formula: C₂₃H₂₁N₂O₅-
• SMILES: O(C)c1c(cccc1OC)C1c2c([nH]c3c2cccc3)C2(N(C1)C(=O)CC2)C(=O)[O-]
• InChI: InChI=1/C23H22N2O5/c1-29-17-9-5-7-13(20(17)30-2)15-12-25-18(26)10-11-23(25,22(27)28)21-19(15)14-6-3-4-8-16(14)24-21/h3-9,15,24H,10-12H2,1-2H3,(H,27,28)/p-1/t15-,23-/m0/s1

Potential Energy
Epot(MMFF94)=118.643 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.43 g/mol
• logS: -4.28375
• SlogP: 2.2097
• Reactive groups: 0

Topological Properties

• Globularity: 0.177484
• Sterimol/B1: 4.45854
• Sterimol/B2: 4.76534
• Sterimol/B3: 5.09866
• Sterimol/B4: 8.52666
• Sterimol/L: 14.8829

Surface and Volume Properties

• Accessible surface: 615.396
• Positive charged surface: 395.579
• Negative charged surface: 216.971
• Volume: 375
• Hydrophobic surface: 485.412
• Hydrophilic surface: 129.984

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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