CHEMBLOCK-ZINC04623643

MMsINC code: MMs00563925

• Type: Neutral
• Formula: C₂₃H₂₂N₂O₅
• SMILES: O1c2cc(ccc2OC1)C1Nc2c(cc(cc2)C(=O)NCCC(O)=O)C2C1CC=C2
• InChI: InChI=1/C23H22N2O5/c26-21(27)8-9-24-23(28)14-4-6-18-17(10-14)15-2-1-3-16(15)22(25-18)13-5-7-19-20(11-13)30-12-29-19/h1-2,4-7,10-11,15-16,22,25H,3,8-9,12H2,(H,24,28)(H,26,27)/t15-,16+,22+/m0/s1

Potential Energy
Epot(MMFF94)=111.65 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.438 g/mol
• logS: -3.59957
• SlogP: 3.5418
• Reactive groups: 0

Topological Properties

• Globularity: 0.0686355
• Sterimol/B1: 3.76784
• Sterimol/B2: 3.89673
• Sterimol/B3: 4.49547
• Sterimol/B4: 5.7129
• Sterimol/L: 20.8932

Surface and Volume Properties

• Accessible surface: 641.828
• Positive charged surface: 431.122
• Negative charged surface: 210.706
• Volume: 368.875
• Hydrophobic surface: 402.962
• Hydrophilic surface: 238.866

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