ANALYTICONDISCOVERY-ZINC04236415

MMsINC code: MMs00032246

• Type: Ionized
• Formula: C₂₇H₂₇ClN₃O₅-
• SMILES: Clc1ccc(cc1)-c1cc2c(NC(=O)C3N(CCN(C3)C(=O)CC3(CCCC3)CC(=O)[O-])C2=O)cc1
• InChI: InChI=1/C27H28ClN3O5/c28-19-6-3-17(4-7-19)18-5-8-21-20(13-18)26(36)31-12-11-30(16-22(31)25(35)29-21)23(32)14-27(15-24(33)34)9-1-2-10-27/h3-8,13,22H,1-2,9-12,14-16H2,(H,29,35)(H,33,34)/p-1/t22-/m0/s1

Potential Energy
Epot(MMFF94)=126.536 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 508.982 g/mol
• logS: -7.33278
• SlogP: 2.7026
• Reactive groups: 0

Topological Properties

• Globularity: 0.050894
• Sterimol/B1: 4.14766
• Sterimol/B2: 4.82648
• Sterimol/B3: 4.95992
• Sterimol/B4: 5.08097
• Sterimol/L: 22.7392

Surface and Volume Properties

• Accessible surface: 767.718
• Positive charged surface: 434.256
• Negative charged surface: 328.232
• Volume: 462.375
• Hydrophobic surface: 586.299
• Hydrophilic surface: 181.419

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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