PUBCHEM-ZINC06460645

MMsINC code: MMs03748373

• Type: Neutral
• Formula: C₂₃H₂₂ClNO₅
• SMILES: Clc1ccc(cc1)C(=O)C=1C(N(CCCCCC(O)=O)C(=O)C=1O)c1ccccc1
• InChI: InChI=1/C23H22ClNO5/c24-17-12-10-16(11-13-17)21(28)19-20(15-7-3-1-4-8-15)25(23(30)22(19)29)14-6-2-5-9-18(26)27/h1,3-4,7-8,10-13,20,29H,2,5-6,9,14H2,(H,26,27)/t20-/m1/s1

Potential Energy
Epot(MMFF94)=70.7923 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 427.884 g/mol
• logS: -5.07996
• SlogP: 4.6588
• Reactive groups: 1

Topological Properties

• Globularity: 0.107947
• Sterimol/B1: 2.45265
• Sterimol/B2: 3.565
• Sterimol/B3: 5.75537
• Sterimol/B4: 8.4563
• Sterimol/L: 19.9925

Surface and Volume Properties

• Accessible surface: 689.575
• Positive charged surface: 378.949
• Negative charged surface: 310.626
• Volume: 390.875
• Hydrophobic surface: 484.651
• Hydrophilic surface: 204.924

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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