SIAL-ZINC04552418

MMsINC code: MMs03922587

• Type: Neutral
• Formula: C₂₂H₂₁ClN₂O₇
• SMILES: Clc1c2c(c(O)c3c(CC4C(O)(C(=O)C(C(=O)N)C(=O)C4N(C)C)C3=O)c2C)c(O)cc1
• InChI: InChI=1/C22H21ClN2O7/c1-7-8-6-9-16(25(2)3)18(28)15(21(24)31)20(30)22(9,32)19(29)13(8)17(27)14-11(26)5-4-10(23)12(7)14/h4-5,9,15-16,26-27,32H,6H2,1-3H3,(H2,24,31)/t9-,15+,16+,22-/m1/s1

Potential Energy
Epot(MMFF94)=186.467 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 460.87 g/mol
• logS: -4.85411
• SlogP: 0.48239
• Reactive groups: 0

Topological Properties

• Globularity: 0.20789
• Sterimol/B1: 3.00895
• Sterimol/B2: 3.27496
• Sterimol/B3: 5.64124
• Sterimol/B4: 7.6999
• Sterimol/L: 15.0215

Surface and Volume Properties

• Accessible surface: 617.882
• Positive charged surface: 381.314
• Negative charged surface: 226.213
• Volume: 380.125
• Hydrophobic surface: 362.798
• Hydrophilic surface: 255.084

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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