PUBCHEM-ZINC04534238

MMsINC code: MMs03130966

• Type: Ionized
• Formula: C₁₄H₁₂BrClNO₇-
• SMILES: Brc1ccc2[nH]cc(OC3OC(C(=O)[O-])C(O)C(O)C3O)c2c1Cl
• InChI: InChI=1/C14H13BrClNO7/c15-4-1-2-5-7(8(4)16)6(3-17-5)23-14-11(20)9(18)10(19)12(24-14)13(21)22/h1-3,9-12,14,17-20H,(H,21,22)/p-1/t9-,10+,11+,12-,14-/m1/s1

Potential Energy
Epot(MMFF94)=94.521 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 421.607 g/mol
• logS: -3.37072
• SlogP: -0.4799
• Reactive groups: 0

Topological Properties

• Globularity: 0.0698371
• Sterimol/B1: 3.37773
• Sterimol/B2: 3.67634
• Sterimol/B3: 4.53198
• Sterimol/B4: 6.11589
• Sterimol/L: 14.0805

Surface and Volume Properties

• Accessible surface: 535.478
• Positive charged surface: 225.953
• Negative charged surface: 304.031
• Volume: 299.75
• Hydrophobic surface: 302.618
• Hydrophilic surface: 232.86

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 2
• 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