INDOFINE-ZINC04349386

MMsINC code: MMs02091999

• Type: Neutral
• Formula: C₂₂H₂₂O₁₂
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC1=C(Oc2c(C1=O)c(O)cc(O)c2)c1cc(OC)c(O)cc1
• InChI: InChI=1/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18-,19-,22+/m1/s1

Potential Energy
Epot(MMFF94)=168.063 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 478.406 g/mol
• logS: -2.96148
• SlogP: -0.4276
• Reactive groups: 1

Topological Properties

• Globularity: 0.308867
• Sterimol/B1: 2.20189
• Sterimol/B2: 3.09554
• Sterimol/B3: 8.58549
• Sterimol/B4: 8.65309
• Sterimol/L: 15.0408

Surface and Volume Properties

• Accessible surface: 674.88
• Positive charged surface: 480.546
• Negative charged surface: 194.333
• Volume: 397.5
• Hydrophobic surface: 340.736
• Hydrophilic surface: 334.144

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0