CHEMBRIDGE-ZINC01069390

MMsINC code: MMs00657805

• Type: Neutral
• Formula: C₂₂H₂₀ClNO₅
• SMILES: Clc1c2NC(C3C(c2c(cc1)C(O)=O)C=CC3)c1ccc(OCC(OC)=O)cc1
• InChI: InChI=1/C22H20ClNO5/c1-28-18(25)11-29-13-7-5-12(6-8-13)20-15-4-2-3-14(15)19-16(22(26)27)9-10-17(23)21(19)24-20/h2-3,5-10,14-15,20,24H,4,11H2,1H3,(H,26,27)/t14-,15+,20+/m0/s1

Potential Energy
Epot(MMFF94)=160.164 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 413.857 g/mol
• logS: -4.78282
• SlogP: 4.512
• Reactive groups: 1

Topological Properties

• Globularity: 0.0585071
• Sterimol/B1: 3.06434
• Sterimol/B2: 4.51114
• Sterimol/B3: 5.24211
• Sterimol/B4: 5.91295
• Sterimol/L: 20.2239

Surface and Volume Properties

• Accessible surface: 643.365
• Positive charged surface: 391.841
• Negative charged surface: 251.524
• Volume: 366.25
• Hydrophobic surface: 478.589
• Hydrophilic surface: 164.776

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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