ACROSORGANICS-ZINC04283229

MMsINC code: MMs00017877

• Type: Neutral
• Formula: C₁₆H₁₈BrClN₂O₆
• SMILES: Brc1cc2c([nH]cc2OC2OC(CO)C(O)C(O)C2NC(=O)C)cc1Cl
• InChI: InChI=1/C16H18BrClN2O6/c1-6(22)20-13-15(24)14(23)12(5-21)26-16(13)25-11-4-19-10-3-9(18)8(17)2-7(10)11/h2-4,12-16,19,21,23-24H,5H2,1H3,(H,20,22)/t12-,13-,14-,15-,16-/m1/s1

Potential Energy
Epot(MMFF94)=96.0005 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 449.685 g/mol
• logS: -3.29436
• SlogP: 0.9063
• Reactive groups: 0

Topological Properties

• Globularity: 0.074438
• Sterimol/B1: 2.15375
• Sterimol/B2: 2.68296
• Sterimol/B3: 4.6426
• Sterimol/B4: 10.6065
• Sterimol/L: 16.0757

Surface and Volume Properties

• Accessible surface: 618.772
• Positive charged surface: 327.461
• Negative charged surface: 285.991
• Volume: 341
• Hydrophobic surface: 412.945
• Hydrophilic surface: 205.827

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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