PUBCHEM-ZINC03946372

MMsINC code: MMs03084952

• Type: Ionized
• Formula: C₂₉H₂₇N₄O₁₁-
• SMILES: O1C(CO)C(O)C(O)C([O-])C1n1c2cc(O)ccc2c2c3c(c4c5c([nH]c4c12)cc(O)cc5)C(=O)N(NC(CO)CO)C3=O
• InChI: InChI=1/C29H27N4O11/c34-7-10(8-35)31-33-27(42)20-18-13-3-1-11(37)5-15(13)30-22(18)23-19(21(20)28(33)43)14-4-2-12(38)6-16(14)32(23)29-26(41)25(40)24(39)17(9-36)44-29/h1-6,10,17,24-26,29-31,34-40H,7-9H2/q-1/t17-,24-,25+,26-,29-/m1/s1

Potential Energy
Epot(MMFF94)=123.575 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 607.552 g/mol
• logS: -4.10378
• SlogP: -0.1999
• Reactive groups: 0

Topological Properties

• Globularity: 0.0694158
• Sterimol/B1: 3.46898
• Sterimol/B2: 4.24572
• Sterimol/B3: 4.95882
• Sterimol/B4: 12.7767
• Sterimol/L: 18.8603

Surface and Volume Properties

• Accessible surface: 788.753
• Positive charged surface: 464.006
• Negative charged surface: 303.529
• Volume: 505.625
• Hydrophobic surface: 442.764
• Hydrophilic surface: 345.989

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 11
• Acid groups: 1
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0