NCID-ZINC04715370

MMsINC code: MMs02396426

• Type: Neutral
• Formula: C₂₉H₃₈N₄O₉
• SMILES: OC12C(CC3C(C1=O)C(=O)c1c(cccc1O)C3(O)C)C(N(C)C)C(=O)C(C(=O)NCN1CCN(CC1)CCO)C2=O
• InChI: InChI=1/C29H38N4O9/c1-28(41)15-5-4-6-18(35)19(15)23(36)20-16(28)13-17-22(31(2)3)24(37)21(26(39)29(17,42)25(20)38)27(40)30-14-33-9-7-32(8-10-33)11-12-34/h4-6,16-17,20-22,34-35,41-42H,7-14H2,1-3H3,(H,30,40)/t16-,17-,20-,21+,22-,28-,29+/m0/s1

Potential Energy
Epot(MMFF94)=182.078 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 586.642 g/mol
• logS: -2.04953
• SlogP: -1.9582
• Reactive groups: 0

Topological Properties

• Globularity: 0.0519511
• Sterimol/B1: 2.15211
• Sterimol/B2: 5.43273
• Sterimol/B3: 6.61379
• Sterimol/B4: 6.93933
• Sterimol/L: 23.7061

Surface and Volume Properties

• Accessible surface: 838.246
• Positive charged surface: 634.777
• Negative charged surface: 203.468
• Volume: 524.375
• Hydrophobic surface: 558.4
• Hydrophilic surface: 279.846

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 12
• 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: 2
• Oprea's lead like rule: 0