CHEMBLOCK-ZINC04623650

MMsINC code: MMs00563932

• Type: Ionized
• Formula: C₂₃H₂₁N₂O₅-
• 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)/p-1/t15-,16-,22+/m0/s1

Potential Energy
Epot(MMFF94)=66.9696 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.43 g/mol
• logS: -3.86002
• SlogP: 2.2071
• Reactive groups: 0

Topological Properties

• Globularity: 0.0361075
• Sterimol/B1: 2.86807
• Sterimol/B2: 2.91644
• Sterimol/B3: 4.38033
• Sterimol/B4: 7.17556
• Sterimol/L: 21.4369

Surface and Volume Properties

• Accessible surface: 661.688
• Positive charged surface: 407.444
• Negative charged surface: 254.244
• Volume: 373
• Hydrophobic surface: 413.593
• Hydrophilic surface: 248.095

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 2
• 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