NCID-ZINC05409866

MMsINC code: MMs02459793

• Type: Neutral
• Formula: C₃₀H₃₆NO₁₁+
• SMILES: O1C(C)C(O)C([N+](C)(C)C)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)CO
• InChI: InChI=1/C30H35NO11/c1-13-25(34)16(31(2,3)4)9-20(41-13)42-18-11-30(39,19(33)12-32)10-15-22(18)29(38)24-23(27(15)36)26(35)14-7-6-8-17(40-5)21(14)28(24)37/h6-8,13,16,18,20,25,32,34,39H,9-12H2,1-5H3,(H-,35,36,37,38)/p+1/t13-,16+,18-,20-,25+,30-/m0/s1

Potential Energy
Epot(MMFF94)=234.113 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 586.614 g/mol
• logS: -3.90575
• SlogP: 0.84427
• Reactive groups: 1

Topological Properties

• Globularity: 0.0767752
• Sterimol/B1: 3.15859
• Sterimol/B2: 5.52674
• Sterimol/B3: 6.58763
• Sterimol/B4: 7.92448
• Sterimol/L: 18.6646

Surface and Volume Properties

• Accessible surface: 813.262
• Positive charged surface: 620.569
• Negative charged surface: 192.693
• Volume: 520.75
• Hydrophobic surface: 486.963
• Hydrophilic surface: 326.299

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 6

Drug- and Lead-like Properties

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