NIH-ZINC04014511

MMsINC code: MMs02527072

• Type: Neutral
• Formula: C₂₅H₂₉ClN₂O₆
• SMILES: Clc1cc(ccc1OCC)C(=O)C1C(N(CCN(C)C)C(=O)C1=O)c1cccc(OC)c1OC
• InChI: InChI=1/C25H29ClN2O6/c1-6-34-18-11-10-15(14-17(18)26)22(29)20-21(16-8-7-9-19(32-4)24(16)33-5)28(13-12-27(2)3)25(31)23(20)30/h7-11,14,20-21H,6,12-13H2,1-5H3/t20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=130.599 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 488.968 g/mol
• logS: -4.87147
• SlogP: 3.3645
• Reactive groups: 0

Topological Properties

• Globularity: 0.117127
• Sterimol/B1: 4.42428
• Sterimol/B2: 5.05483
• Sterimol/B3: 5.55975
• Sterimol/B4: 8.2584
• Sterimol/L: 19.3872

Surface and Volume Properties

• Accessible surface: 774.437
• Positive charged surface: 524.657
• Negative charged surface: 249.78
• Volume: 455.375
• Hydrophobic surface: 647.618
• Hydrophilic surface: 126.819

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 7
• Acid groups: 0
• 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