NIH-ZINC04019699

MMsINC code: MMs02527247

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=114.06 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: 0.130061
• Sterimol/B1: 2.10321
• Sterimol/B2: 4.23103
• Sterimol/B3: 5.65138
• Sterimol/B4: 6.89131
• Sterimol/L: 16.0574

Surface and Volume Properties

• Accessible surface: 597.766
• Positive charged surface: 358.725
• Negative charged surface: 239.042
• Volume: 378.125
• Hydrophobic surface: 329.943
• Hydrophilic surface: 267.823

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