MICROSOURCE-ZINC03978437

MMsINC code: MMs02189096

• Type: Ionized
• Formula: C₃₀H₃₆NO₁₁+
• SMILES: O1C(C)C(O)C([NH+](C)C)CC1OC1CC(O)(CC)C(c2c1c(O)c1c(c2)C(=O)c2c(C1=O)c(O)ccc2O)C(OC)=O
• InChI: InChI=1/C30H35NO11/c1-6-30(39)11-18(42-19-10-15(31(3)4)25(34)12(2)41-19)20-13(24(30)29(38)40-5)9-14-21(27(20)36)28(37)23-17(33)8-7-16(32)22(23)26(14)35/h7-9,12,15,18-19,24-25,32-34,36,39H,6,10-11H2,1-5H3/p+1/t12-,15+,18-,19+,24-,25+,30+/m0/s1

Potential Energy
Epot(MMFF94)=112.255 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 586.614 g/mol
• logS: -4.28231
• SlogP: 0.5423
• Reactive groups: 0

Topological Properties

• Globularity: 0.0860144
• Sterimol/B1: 2.42857
• Sterimol/B2: 3.63356
• Sterimol/B3: 4.30831
• Sterimol/B4: 11.3929
• Sterimol/L: 19.2303

Surface and Volume Properties

• Accessible surface: 816.587
• Positive charged surface: 587.574
• Negative charged surface: 229.013
• Volume: 523.75
• Hydrophobic surface: 527.201
• Hydrophilic surface: 289.386

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 7

Drug- and Lead-like Properties

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