SIAL-ZINC04533483

MMsINC code: MMs03918702

• Type: Neutral
• Formula: C₂₁H₂₁ClN₂O₈
• SMILES: Clc1c2c(C(=O)C3C(CC4C(O)(C(=O)C(C(=O)N)C(=O)C4N(C)C)C3=O)C2O)c(O)cc1
• InChI: InChI=1/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,10,13-15,25-26,32H,5H2,1-2H3,(H2,23,31)/t6-,7-,10-,13-,14-,15-,21-/m1/s1

Potential Energy
Epot(MMFF94)=116.29 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 464.858 g/mol
• logS: -3.11502
• SlogP: -0.8932
• Reactive groups: 0

Topological Properties

• Globularity: 0.128282
• Sterimol/B1: 3.64352
• Sterimol/B2: 4.40109
• Sterimol/B3: 5.28242
• Sterimol/B4: 5.35985
• Sterimol/L: 16.0277

Surface and Volume Properties

• Accessible surface: 601.95
• Positive charged surface: 363.475
• Negative charged surface: 238.475
• Volume: 375.25
• Hydrophobic surface: 331.865
• Hydrophilic surface: 270.085

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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