NCID-ZINC05706432

MMsINC code: MMs02487104

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=198.413 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: 0.0479002
• Sterimol/B1: 2.37709
• Sterimol/B2: 4.60166
• Sterimol/B3: 5.3208
• Sterimol/B4: 11.453
• Sterimol/L: 20.8451

Surface and Volume Properties

• Accessible surface: 898.611
• Positive charged surface: 641.61
• Negative charged surface: 257.001
• Volume: 554.625
• Hydrophobic surface: 510.619
• Hydrophilic surface: 387.992

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