NCID-ZINC05706429

MMsINC code: MMs02487098

• Type: Neutral
• Formula: C₃₁H₃₇N₃O₁₁
• SMILES: O1C(C)C(O)C(NC(=O)C(N)CCN)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)C
• InChI: InChI=1/C31H37N3O11/c1-12-25(36)17(34-30(41)16(33)7-8-32)9-20(44-12)45-19-11-31(42,13(2)35)10-15-22(19)29(40)24-23(27(15)38)26(37)14-5-4-6-18(43-3)21(14)28(24)39/h4-6,12,16-17,19-20,25,36,38,40,42H,7-11,32-33H2,1-3H3,(H,34,41)/t12-,16-,17-,19+,20+,25+,31+/m1/s1

Potential Energy
Epot(MMFF94)=185.942 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 627.647 g/mol
• logS: -4.1052
• SlogP: -0.04203
• Reactive groups: 0

Topological Properties

• Globularity: 0.038584
• Sterimol/B1: 3.06793
• Sterimol/B2: 3.55046
• Sterimol/B3: 4.27247
• Sterimol/B4: 12.7939
• Sterimol/L: 20.8717

Surface and Volume Properties

• Accessible surface: 902.607
• Positive charged surface: 644.326
• Negative charged surface: 258.281
• Volume: 555.375
• Hydrophobic surface: 527.654
• Hydrophilic surface: 374.953

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 13
• Acid groups: 0
• Basic groups: 0
• 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