PUBCHEM-ZINC03870552

MMsINC code: MMs03079713

• Type: Ionized
• Formula: C₂₇H₃₀NO₉+
• SMILES: O1C(C)C(O)C([NH3+])CC1OC1CC(O)(Cc2c1c(O)c1c(c2)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)C
• InChI: InChI=1/C27H29NO9/c1-11-23(30)16(28)8-19(36-11)37-18-10-27(34,12(2)29)9-13-7-15-22(25(32)20(13)18)26(33)21-14(24(15)31)5-4-6-17(21)35-3/h4-7,11,16,18-19,23,30,32,34H,8-10,28H2,1-3H3/p+1/t11-,16-,18-,19+,23+,27+/m1/s1

Potential Energy
Epot(MMFF94)=117.53 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 512.535 g/mol
• logS: -4.37706
• SlogP: 0.70197
• Reactive groups: 0

Topological Properties

• Globularity: 0.128702
• Sterimol/B1: 2.13289
• Sterimol/B2: 3.5668
• Sterimol/B3: 6.88526
• Sterimol/B4: 10.3945
• Sterimol/L: 16.2412

Surface and Volume Properties

• Accessible surface: 761.255
• Positive charged surface: 549.264
• Negative charged surface: 211.99
• Volume: 460.625
• Hydrophobic surface: 520.276
• Hydrophilic surface: 240.979

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 6

Drug- and Lead-like Properties

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